3D structures mapped by conservation among orthologs

[ Domain: "8-bladed" // F_UNCLASSIFIED ]

 PyMOL session

[ Domain: "8-bladed" // UNK_F_TYPE ]

 PyMOL session

[ Domain: "alpha/beta-Hydrolases" // Hydrolase_4 ]

 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
CHEMBL2063040		IC50	=	1.2	nM	287.13	N=C(N)NCCC[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O	Homo sapiens	CHEMBL2066844	cell-based format
CHEMBL142703		IC50	=	1.85	nM	303.41	N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2	Homo sapiens	CHEMBL4841115	single protein format
CHEMBL2063033		IC50	=	5.9	nM	228.06	O=C([C@@H]1CCCN1)N1C[C@@H](O)C[C@H]1B(O)O	Homo sapiens	CHEMBL2066844	cell-based format
CHEMBL2063024		IC50	=	9.2	nM	202.02	C[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O	Homo sapiens	CHEMBL2066844	cell-based format
CHEMBL471547		IC50	=	11.0	nM	250.31	CC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N	Homo sapiens	CHEMBL938684	single protein format
CHEMBL1814633		IC50	=	12.0	nM	504.58	N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1	Homo sapiens	CHEMBL1816906	single protein format
CHEMBL1929394		IC50	=	12.0	nM	510.04	Cc1nc2cc(-c3ccccc3)nn2c(C)c1C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N.Cl	Homo sapiens	CHEMBL1932591	cell-based format
CHEMBL391466		IC50	=	12.2	nM	391.5	O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1	Homo sapiens	CHEMBL2060148	single protein format
CHEMBL63860		IC50	=	13.0	nM	186.02	C[C@H](N)C(=O)N1CCC[C@H]1B(O)O	Homo sapiens	CHEMBL2066844	cell-based format
CHEMBL472128		IC50	=	13.8	nM	391.48	N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNc1ccc2ccccc2c1	Homo sapiens	CHEMBL938684	single protein format
CHEMBL367368		IC50	=	14.0	nM	504.58	NC(CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1	Homo sapiens	CHEMBL833039	single protein format
CHEMBL195189		IC50	=	15.0	nM	214.07	CC(C)[C@H](N)C(=O)N1CCC[C@@H]1B(O)O	Homo sapiens	CHEMBL880436	single protein format
CHEMBL362018		IC50	=	16.0	nM	481.55	N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	Homo sapiens	CHEMBL833039	single protein format
CHEMBL67279		IC50	=	17.0	nM	214.07	CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O	Homo sapiens	CHEMBL902272	single protein format
CHEMBL2063031		IC50	=	17.0	nM	244.1	CC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O	Homo sapiens	CHEMBL2066844	cell-based format
CHEMBL179289		IC50	=	19.0	nM	326.4	N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1	Homo sapiens	CHEMBL833039	single protein format
CHEMBL369883		IC50	=	19.0	nM	386.45	COc1cc2c(cc1OC)CN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2	Homo sapiens	CHEMBL828523	single protein format
CHEMBL2063037		IC50	=	19.0	nM	244.06	O=C([C@@H]1C[C@H](O)CN1)N1C[C@@H](O)C[C@H]1B(O)O	Homo sapiens	CHEMBL2066844	cell-based format
CHEMBL471747		IC50	=	21.0	nM	399.46	N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1	Homo sapiens	CHEMBL938684	single protein format
CHEMBL1082348		IC50	=	23.0	nM	327.86	CO[C@H]1C[C@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl	Homo sapiens	CHEMBL1120124	single protein format