3D structures mapped by conservation among orthologs

[ 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
CHEMBL4116008		IC50	=	4.0	nM	445.55	CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1	Homo sapiens	CHEMBL5347027	single protein format
CHEMBL4213673		IC50	=	5.0	nM	550.55	Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1	Homo sapiens	CHEMBL4201009	single protein format
CHEMBL4217421		IC50	=	6.0	nM	536.52	Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cnn(C)c3)nc2N(C)C1=O	Homo sapiens	CHEMBL4201009	single protein format
CHEMBL1214141		IC50	=	8.0	nM	547.54	Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1	Homo sapiens	CHEMBL4201009	single protein format
CHEMBL288441		IC50	=	9.9	nM	530.46	COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl	Homo sapiens	CHEMBL1244338	single protein format
CHEMBL1163016		IC50	=	24.0	nM	499.6	CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O]	Homo sapiens	CHEMBL1046257	single protein format
CHEMBL459850		IC50	=	28.0	nM	456.43	Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O	Homo sapiens	CHEMBL4201009	single protein format
CHEMBL4215989		IC50	=	33.0	nM	500.48	Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NCCO)nc2N(C)C1=O	Homo sapiens	CHEMBL4201009	single protein format
CHEMBL4203337		IC50	=	34.0	nM	575.6	CCN1C(=O)N(c2cc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)ccc2C)Cc2cnc(Nc3ccc(C)nc3)nc21	Homo sapiens	CHEMBL4201009	single protein format
CHEMBL4791091		IC50	=	37.0	nM	500.53	CNc1cc(Oc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1	Homo sapiens	CHEMBL5210335	single protein format
CHEMBL4212809		IC50	=	39.0	nM	561.57	Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc2C)C3)cn1	Homo sapiens	CHEMBL4201009	single protein format
CHEMBL5285402		IC50	=	40.0	nM	510.57	COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1	Homo sapiens	CHEMBL5225837	single protein format
CHEMBL4210482		IC50	=	42.0	nM	496.49	Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CC3)nc2N(C)C1=O	Homo sapiens	CHEMBL4201009	single protein format
CHEMBL1214142		IC50	=	47.0	nM	532.53	Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O	Homo sapiens	CHEMBL4201009	single protein format
CHEMBL2064666		IC50	=	60.0	nM	539.08	COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2	Homo sapiens	CHEMBL2067594	single protein format
CHEMBL4213945		IC50	=	63.0	nM	587.61	Cc1ccc(Nc2ncc3c(n2)N(C2CC2)C(=O)N(c2cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc2C)C3)cn1	Homo sapiens	CHEMBL4201009	single protein format
CHEMBL5269588		IC50	=	104.0	nM	437.45	COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@H]3C[C@@H]2CN3)n1	Homo sapiens	CHEMBL5225837	single protein format
CHEMBL2006765		IC50	=	115.0	nM	392.39	CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1	Homo sapiens	CHEMBL4007724	single protein format
CHEMBL5409039		IC50	=	117.0	nM	539.64	CC(C)(O)Cn1cc(-c2cnc3nc2N[C@H](CO)c2ccccc2OCCCCc2cc(ccc2C#N)N3)cn1	Homo sapiens	CHEMBL5317041	single protein format
CHEMBL5279503		IC50	=	242.0	nM	539.57	COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1	Homo sapiens	CHEMBL5225837	single protein format