小分子和化合物库

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PD-1 / PD-L1抑制剂1
- ≥98%
CAS号 : 1675201-83-8 Compound CID : 91663303

分子式: C₂₉H₃₃NO₅ 分子量: 475.6

IUPAC Name: (2S)-1-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

SMILES: CC1=C(C=CC=C1C2=CC=CC=C2)COC3=CC(=C(C(=C3)OC)CN4CCCCC4C(=O)O)OC

InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N

InChI: InChI=1S/C29H33NO5/c1-20-22(12-9-13-24(20)21-10-5-4-6-11-21)19-35-23-16-27(33-2)25(28(17-23)34-3)18-30-15-8-7-14-26(30)29(31)32/h4-6,9-13,16-17,26H,7-8,14-15,18-19H2,1-3H3,(H,31,32)/t26-/m0/s1
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BMS202（PD-1 / PD-L1抑制剂2）
- 10mM in DMSO
CAS号 : 1675203-84-5(DMSO)

分子式: C₂₅H₂₉N₃O₃ 分子量: 419.52

SMILES: COC1=C(CNCCNC(C)=O)C=CC(=N1)OCC2=C(C)C(=CC=C2)C3=CC=CC=C3
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BMS-1001
- ≥98%
CAS号 : 2113650-03-4 Compound CID : 131839624

分子式: C₃₅H₃₄N₂O₇ 分子量: 594.65

IUPAC Name: (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid

SMILES: CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CNC(CO)C(=O)O

InChIKey: UWNXGZKSIKQKAH-SSEXGKCCSA-N

InChI: InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1
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BMS-1166
- 10mM in DMSO
CAS号 : 1818314-88-3 Compound CID : 118434635

分子式: C₃₆H₃₃ClN₂O₇ 分子量: 641.11

IUPAC Name: (2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

SMILES: CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)OCC5=CC(=CC=C5)C#N)CN6CC(CC6C(=O)O)O)Cl

InChIKey: QBXVXKRWOVBUDB-GRKNLSHJSA-N

InChI: InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31-/m1/s1
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BMS-1001
- 10mM in DMSO
CAS号 : 2113650-03-4 Compound CID : 131839624

分子式: C₃₅H₃₄N₂O₇ 分子量: 594.65

IUPAC Name: (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid

SMILES: CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CNC(CO)C(=O)O

InChIKey: UWNXGZKSIKQKAH-SSEXGKCCSA-N

InChI: InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1
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PD-1 / PD-L1抑制剂1
- 10mM in DMSO
CAS号 : 1675201-83-8 Compound CID : 91663303

分子式: C₂₉H₃₃NO₅ 分子量: 475.6

IUPAC Name: (2S)-1-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

SMILES: CC1=C(C=CC=C1C2=CC=CC=C2)COC3=CC(=C(C(=C3)OC)CN4CCCCC4C(=O)O)OC

InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N

InChI: InChI=1S/C29H33NO5/c1-20-22(12-9-13-24(20)21-10-5-4-6-11-21)19-35-23-16-27(33-2)25(28(17-23)34-3)18-30-15-8-7-14-26(30)29(31)32/h4-6,9-13,16-17,26H,7-8,14-15,18-19H2,1-3H3,(H,31,32)/t26-/m0/s1
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钙离子载体 A23187
- ≥97%
CAS号 : 52665-69-7 Compound CID : 11957499

分子式: C₂₉H₃₇N₃O₆ 分子量: 523.62

IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid

SMILES: CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC

InChIKey: HIYAVKIYRIFSCZ-CYEMHPAKSA-N

InChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1
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甘丙肽,人
- ≥97%(HPLC)
CAS号 : 119418-04-1 Compound CID : 16133823

分子式: C₁₃₉H₂₁₀N₄₂O₄₃ 分子量: 3157.41

IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

SMILES: CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC3=CNC=N3)NC(=O)C4CCCN4C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)CN

InChIKey: CBSXZYWGVAQSHI-RUKUCZSXSA-N

InChI: InChI=1S/C139H210N42O43/c1-65(2)38-84(165-121(206)86(40-67(5)6)166-123(208)88(43-75-31-33-79(188)34-32-75)161-106(193)55-151-114(199)70(11)157-131(216)97(59-182)175-127(212)95(49-104(144)191)170-122(207)87(41-68(7)8)173-136(221)112(72(13)186)180-130(215)90(159-105(192)51-141)44-76-52-150-81-27-19-18-26-80(76)81)116(201)154-58-109(196)181-37-23-30-101(181)134(219)172-91(45-77-53-147-63-155-77)120(205)158-71(12)115(200)178-111(69(9)10)135(220)153-57-108(195)162-94(48-103(143)190)126(211)168-92(46-78-54-148-64-156-78)125(210)164-83(29-22-36-149-139(145)146)119(204)174-98(60-183)132(217)167-89(42-74-24-16-15-17-25-74)124(209)176-99(61-184)133(218)171-96(50-110(197)198)128(213)163-82(28-20-21-35-140)118(203)169-93(47-102(142)189)117(202)152-56-107(194)160-85(39-66(3)4)129(214)179-113(73(14)187)137(222)177-100(62-185)138(223)224/h15-19,24-27,31-34,52-54,63-73,82-101,111-113,150,182-188H,20-23,28-30,35-51,55-62,140-141H2,1-14H3,(H2,142,189)(H2,143,190)(H2,144,191)(H,147,155)(H,148,156)(H,151,199)(H,152,202)(H,153,220)(H,154,201)(H,157,216)(H,158,205)(H,159,192)(H,160,194)(H,161,193)(H,162,195)(H,163,213)(H,164,210)(H,165,206)(H,166,208)(H,167,217)(H,168,211)(H,169,203)(H,170,207)(H,171,218)(H,172,219)(H,173,221)(H,174,204)(H,175,212)(H,176,209)(H,177,222)(H,178,200)(H,179,214)(H,180,215)(H,197,198)(H,223,224)(H4,145,146,149)/t70-,71-,72+,73+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,111-,112-,113-/m0/s1
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BMS202（PD-1 / PD-L1抑制剂2）
- ≥98%
CAS号 : 1675203-84-5 Compound CID : 117951478

分子式: C₂₅H₂₉N₃O₃ 分子量: 419.5

IUPAC Name: N-[2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridin-3-yl]methylamino]ethyl]acetamide

SMILES: CC1=C(C=CC=C1C2=CC=CC=C2)COC3=NC(=C(C=C3)CNCCNC(=O)C)OC

InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N

InChI: InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
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Galnon（ TFA 盐）
- ≥97%
CAS号 : 1217448-19-5 Compound CID : 16219413

分子式: C₄₂H₄₇F₃N₄O₈ 分子量: 792.84

IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid

SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46.C(=O)(C(F)(F)F)O

InChIKey: NLKOPSMADZXEPE-WDAFUDAASA-N

InChI: InChI=1S/C40H46N4O6.C2HF3O2/c1-25-21-37(45)50-36-23-27(18-19-28(25)36)42-38(46)34(17-9-10-20-41)43-39(47)35(22-26-11-3-2-4-12-26)44-40(48)49-24-33-31-15-7-5-13-29(31)30-14-6-8-16-32(30)33;3-2(4,5)1(6)7/h5-8,13-16,18-19,21,23,26,33-35H,2-4,9-12,17,20,22,24,41H2,1H3,(H,42,46)(H,43,47)(H,44,48);(H,6,7)/t34-,35-;/m0./s1
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阿特珠单抗（抗PD-L1）
- ≥95%
- 见COA
- Flow Cytometry
关联靶标: CD274
CAS号 : 1380723-44-3 Compound CID : 168009942

SMILES: CC.CCCC(=NC(CC=C)C1=CC(=C(C=C1)N)S)C=C(C(=O)N(CCC(C)CC)C(C)CC)N.CC=CC(=CC)C(=O)C
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Durvalumab (anti-PD-L1)
- ≥95%(SDS-PAGE&SEC-HPLC)
- 见COA
- Animal Model
- ELISA
- Flow Cytometry
- Functional Assay
关联靶标: CD274
CAS号 : 1428935-60-7
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