3D structures mapped by conservation among orthologs

[ Domain: "Bcl-2 inhibitors of programmed cell death" // Bcl-2 ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL5183315		IC50	=	2.0	nM	521.42	CC(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2C)cn1	Homo sapiens	CHEMBL5149881	assay format
CHEMBL3701350		IC50	=	2.1	nM	593.66	Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2cc(F)c(O)cc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C	Homo sapiens	CHEMBL3705658	single protein format
CHEMBL5202594		IC50	=	4.4	nM	506.4	CC(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1	Homo sapiens	CHEMBL5149881	assay format
CHEMBL3701304		IC50	=	4.9	nM	586.69	COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(c3ccncc3)c3ccc(O)cc3)c(C)n2C)c1	Homo sapiens	CHEMBL3705658	single protein format
CHEMBL3701291		IC50	=	5.0	nM	594.12	Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C	Homo sapiens	CHEMBL3705658	single protein format
CHEMBL3701327		IC50	=	5.1	nM	599.69	Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1C	Homo sapiens	CHEMBL3705658	single protein format
CHEMBL3701315		IC50	=	7.2	nM	589.7	COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)c1	Homo sapiens	CHEMBL3705658	single protein format
CHEMBL3701312		IC50	=	7.5	nM	591.11	Cc1c(C(=O)N(c2ccncc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C	Homo sapiens	CHEMBL3705658	single protein format
CHEMBL473446		IC50	=	10.0	nM	546.67	CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)O)cc2C(=O)N2CCc3ccccc3C2)n1	Homo sapiens	CHEMBL1019892	single protein format
CHEMBL3704807		IC50	=	19.2	nM	576.1	Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2CCc3ccccc3C2)n1C	Homo sapiens	CHEMBL3705658	single protein format
CHEMBL2312470		IC50	=	20.0	nM	461.59	Nc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1	Homo sapiens	CHEMBL2318341	single protein format
CHEMBL481581		IC50	=	20.0	nM	536.12	CCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl	Homo sapiens	CHEMBL1019892	single protein format
CHEMBL3701383		IC50	=	20.6	nM	419.85	CC(Nc1ncnc(N)c1C#N)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1	Homo sapiens	CHEMBL3705658	single protein format
CHEMBL5196944		IC50	=	27.4	nM	534.45	CC1C(c2ccc(NC(=O)OC(C)(C)C)cc2)=NN(C(=O)c2ccc(Br)cc2)C1c1ccccc1	Homo sapiens	CHEMBL5149881	assay format
CHEMBL3701336		IC50	=	28.9	nM	593.73	CCNC(=O)NCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(C)c3ccc(O)cc3)c(C)n2C)c1	Homo sapiens	CHEMBL3705658	single protein format
CHEMBL503454		IC50	=	30.0	nM	576.1	Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN	Homo sapiens	CHEMBL1019892	single protein format
CHEMBL5187331		IC50	=	31.8	nM	504.38	C=CCOC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1	Homo sapiens	CHEMBL5149881	assay format
CHEMBL5182854		IC50	=	32.8	nM	492.37	CCOC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1	Homo sapiens	CHEMBL5149881	assay format
CHEMBL454411		IC50	=	42.0	nM	550.15	CCCCN(CCCC)C(=O)c1nn(-c2cccc(C)c2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl	Homo sapiens	CHEMBL1014486	single protein format
CHEMBL2312476		IC50	=	42.0	nM	472.59	CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1	Homo sapiens	CHEMBL2318341	single protein format