Split (1)

train · 64.6k rows

PDBID stringlengths 4 4	Resolution stringlengths 1 13	Year int64 1.98k 2.02k	Ligand Name stringlengths 1 7	Ligand Chain stringclasses 53 values	Ligand Residue Number stringlengths 1 9	Binding Affinity Measurement stringclasses 4 values	Binding Affinity Sign stringclasses 6 values	Binding Affinity Value float64 0 500M	Binding Affinity Unit stringclasses 6 values	Log Binding Affinity float64 -14 2.97 ⌀	Binding Affinity Source stringclasses 3 values	Binding Affinity Annotation stringlengths 6 72	Protein UniProtID stringlengths 6 55 ⌀	Protein UniProtName stringlengths 2 575 ⌀	Ligand SMILES stringlengths 4 352	Ligand MW float64 44 1.82k	Ligand LogP float64 -23.01 13.7	Ligand TPSA float64 0 786	Ligand NumRotBond int64 0 59	Ligand NumHeavyAtoms int64 3 120	Ligand NumHDon int64 0 30	Ligand NumHAcc int64 0 56	Ligand QED float64 0.01 0.95
3a22	1.9	2,009	ARA	A	701	kd	=	0.006667	M	-2.176091	MOAD	Ka=150.0M^-1	Q82L26,Q82L26	Putative secreted alpha-galactosidase,Putative secreted alpha-galactosidase	O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O	150.13	-2.5823	90.15	0	10	4	5	0.30425
3a22	1.9	2,009	ARA	B	751	kd	=	0.006667	M	-2.176091	MOAD	Ka=150.0M^-1	Q82L26,Q82L26	Putative secreted alpha-galactosidase,Putative secreted alpha-galactosidase	O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O	150.13	-2.5823	90.15	0	10	4	5	0.30425
3a29	2.6	2,009	2T0	C	401	ic50	=	13	nM	-7.886057	BindingDB	IC50=13nM	P09467,P09467	Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1	Nc1nc2c(s1)CCc1ccc(OP(=O)([O-])[O-])cc1-2	296.244	0.6984	111.33	2	19	1	7	0.816342
3a29	2.6	2,009	2T0	D	401	ic50	=	13	nM	-7.886057	BindingDB	IC50=13nM	P09467,P09467	Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1	Nc1nc2c(s1)CCc1ccc(OP(=O)([O-])[O-])cc1-2	296.244	0.6984	111.33	2	19	1	7	0.816342
3a29	2.6	2,009	2T0	A	401	ic50	=	13	nM	-7.886057	BindingDB	IC50=13nM	P09467,P09467	Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1	Nc1nc2c(s1)CCc1ccc(OP(=O)([O-])[O-])cc1-2	296.244	0.6984	111.33	2	19	1	7	0.816342
3a29	2.6	2,009	2T0	B	401	ic50	=	13	nM	-7.886057	BindingDB	IC50=13nM	P09467,P09467	Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1	Nc1nc2c(s1)CCc1ccc(OP(=O)([O-])[O-])cc1-2	296.244	0.6984	111.33	2	19	1	7	0.816342
3a2c	2.9	2,010	PDY	H	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	L	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	L	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	K	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	K	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137	MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	J	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	J	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137	MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	I	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	I	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137	MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	H	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137	MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	G	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137	MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	G	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	F	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	F	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	E	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	E	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137	MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	D	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	D	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	C	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137	MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	C	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	B	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137	MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	B	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	A	2	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137,P49137	MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2c	2.9	2,010	PDY	A	1	ic50	=	130	nM	-6.886057	BindingDB	IC50=130nM	P49137	MAP kinase-activated protein kinase 2	CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1	367.477	2.31772	80.09	6	27	3	6	0.623029
3a2o	0.88	2,010	KNJ	B	999	ki	=	0.83	nM	-9.080922	MOAD	Ki=0.83nM	P03367,P03367	PROTEASE,PROTEASE	C=C(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cc(N)cc2C)CSC1(C)C	568.74	2.72524	133.99	11	40	4	7	0.241941
3a4p	2.54	2,010	DFQ	A	1362	ic50	=	28	nM	-7.552842	BindingDB	IC50=28nM	P08581	Hepatocyte growth factor receptor	CNC(=O)/C=C/c1cnc2ccc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)cc2c1	419.283	5.5799	51.22	5	28	1	3	0.43404
3a4v	1.78	2,010	PYR	A	6450	ki	=	23.2	mM	-1.634512	MOAD	Ki=23.2mM	Q97BK3	NDP-sugar epimerase	CC(=O)C(=O)[O-]	87.054	-1.6747	57.2	1	6	0	3	0.358965
3a4v	1.78	2,010	PYR	B	6451	ki	=	23.2	mM	-1.634512	MOAD	Ki=23.2mM	Q97BK3	NDP-sugar epimerase	CC(=O)C(=O)[O-]	87.054	-1.6747	57.2	1	6	0	3	0.358965
3a5y	1.9	2,010	KAA	A	1990	kd	=	11	nM	-7.958607	MOAD	Kd=11.0nM	P0A8N7,P0A8N7	Putative lysyl-tRNA synthetase,Putative lysyl-tRNA synthetase	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](O)[C@H]1O	476.516	-4.572	247.06	10	32	6	12	0.178029
3a5y	1.9	2,010	KAA	B	1991	kd	=	11	nM	-7.958607	MOAD	Kd=11.0nM	P0A8N7,P0A8N7	Putative lysyl-tRNA synthetase,Putative lysyl-tRNA synthetase	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](O)[C@H]1O	476.516	-4.572	247.06	10	32	6	12	0.178029
3a5y	1.9	2,010	KAA	C	1992	kd	=	11	nM	-7.958607	MOAD	Kd=11.0nM	P0A8N7,P0A8N7	Putative lysyl-tRNA synthetase,Putative lysyl-tRNA synthetase	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](O)[C@H]1O	476.516	-4.572	247.06	10	32	6	12	0.178029
3a5y	1.9	2,010	KAA	D	1993	kd	=	11	nM	-7.958607	MOAD	Kd=11.0nM	P0A8N7,P0A8N7	Putative lysyl-tRNA synthetase,Putative lysyl-tRNA synthetase	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](O)[C@H]1O	476.516	-4.572	247.06	10	32	6	12	0.178029
3a6q	1.4	2,010	FMN	A	123	kd	=	0.9	nM	-9.045757	MOAD	Kd=0.9nM	Q46604,Q46604	FMN-binding protein,FMN-binding protein	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C	454.332	-2.87056	213.75	7	31	4	12	0.210194
3a6q	1.4	2,010	FMN	B	123	kd	=	0.9	nM	-9.045757	MOAD	Kd=0.9nM	Q46604,Q46604	FMN-binding protein,FMN-binding protein	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C	454.332	-2.87056	213.75	7	31	4	12	0.210194
3a6r	1.2	2,010	FMN	A	123	kd	=	1.39	nM	-8.856985	MOAD	Kd=1.39nM	Q46604,Q46604	FMN-binding protein,FMN-binding protein	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C	454.332	-2.87056	213.75	7	31	4	12	0.210194
3a6r	1.2	2,010	FMN	B	123	kd	=	1.39	nM	-8.856985	MOAD	Kd=1.39nM	Q46604,Q46604	FMN-binding protein,FMN-binding protein	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C	454.332	-2.87056	213.75	7	31	4	12	0.210194
3a6r	1.2	2,010	FMN	C	123	kd	=	1.39	nM	-8.856985	MOAD	Kd=1.39nM	Q46604,Q46604	FMN-binding protein,FMN-binding protein	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C	454.332	-2.87056	213.75	7	31	4	12	0.210194
3a6r	1.2	2,010	FMN	D	123	kd	=	1.39	nM	-8.856985	MOAD	Kd=1.39nM	Q46604,Q46604	FMN-binding protein,FMN-binding protein	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C	454.332	-2.87056	213.75	7	31	4	12	0.210194
3a6t	1.96	2,009	8OG	A	134	kd	=	52	nM	-7.283997	MOAD	Kd=52.0nM	P08337	Mutator mutT protein	Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	361.207	-3.5112	211.44	4	24	4	11	0.394097
3a8t	2.37	2,009	ATP	A	800	kd	=	0.000001	M	-5.883093	MOAD	Ka=764000.0M^-1	Q5GHF7	Adenylate isopentenyltransferase	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	503.15	-4.157	290.45	8	31	3	18	0.28788
3a9y	1.85	2,010	CYS	A	601	ki	=	9.6	mM	-2.017729	MOAD	Ki=9.6mM	Q68FT9,Q68FT9	Selenocysteine lyase,Selenocysteine lyase	[NH3+][C@@H](CS)C(=O)[O-]	121.161	-2.7234	67.77	2	7	2	3	0.389598
3a9y	1.85	2,010	CYS	B	601	ki	=	9.6	mM	-2.017729	MOAD	Ki=9.6mM	Q68FT9,Q68FT9	Selenocysteine lyase,Selenocysteine lyase	[NH3+][C@@H](CS)C(=O)[O-]	121.161	-2.7234	67.77	2	7	2	3	0.389598
3aaq	2.0	2,010	ARU	A	1	ki	=	0.5	mM	-3.30103	MOAD	Ki=0.5mM	Q5ZUA2	Ectonucleoside triphosphate diphosphohydrolase I	CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Br)(Br)P(=O)([O-])[O-])[C@@H](O)[C@H]1O	715.078	-1.3385	258.44	11	37	2	17	0.201583
3aas	1.75	2,010	GUS	A	1001	ki	=	31	uM	-4.508638	MOAD	Ki=31.0uM	P00760	Cationic trypsin	C[C@H](/[NH+]=C/c1cc(NC(N)=[NH2+])ccc1O)C(=O)[O-]	251.266	-4.4842	137.97	4	18	5	3	0.208534
3aau	1.8	2,010	GZC	A	3001	ki	=	9	uM	-5.045757	MOAD	Ki=9.0uM	P00760	Cationic trypsin	NC(=[NH2+])Nc1ccc(O)c(C=[NH+]CC/[NH+]=C/c2cc(NC(N)=[NH2+])ccc2O)c1	386.46	-6.2316	195.68	7	28	10	2	0.097184
3acl	2.35	2,010	3F1	A	302	kd	=	0.6	uM	-6.221849	MOAD	Kd=0.6uM	O00625	Pirin	Cc1ccc(S(=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2)cc1	399.537	4.75352	55.73	6	27	0	3	0.60077
3ad7	2.2	2,010	MTG	B	801	kd	=	3.01	mM	-2.521434	MOAD	Kd=3.01mM	Q50LF2	Subunit beta of sarcosine oxidase	CSCC(=O)[O-]	105.138	-0.9007	40.13	2	6	0	3	0.456609
3ad8	2.2	2,010	PYC	B	801	kd	=	0.69	mM	-3.161151	MOAD	Kd=0.69mM	Q50LF2	SARCOSINE OXIDASE BETA SUBUNIT	O=C([O-])c1ccc[nH]1	110.092	-0.6218	55.92	1	8	1	2	0.523311
3ads	2.25	2,010	IMN	B	3	kd	=	9.73	uM	-5.011887	MOAD	Kd=9.73uM	P37231	Peroxisome proliferator-activated receptor gamma	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	356.785	2.59262	71.36	4	25	0	5	0.72001
3ads	2.25	2,010	IMN	A	2	kd	=	9.73	uM	-5.011887	MOAD	Kd=9.73uM	P37231	Peroxisome proliferator-activated receptor gamma	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	356.785	2.59262	71.36	4	25	0	5	0.72001
3ads	2.25	2,010	IMN	A	1	kd	=	9.73	uM	-5.011887	MOAD	Kd=9.73uM	P37231	Peroxisome proliferator-activated receptor gamma	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	356.785	2.59262	71.36	4	25	0	5	0.72001
3adv	2.27	2,010	SRO	A	1	kd	=	933	uM	-3.030118	MOAD	Kd=933.0uM	P37231	Peroxisome proliferator-activated receptor gamma	[NH3+]CCc1c[nH]c2ccc(O)cc12	177.227	0.6579	63.66	2	13	3	1	0.619537
3adv	2.27	2,010	SRO	A	3	kd	=	933	uM	-3.030118	MOAD	Kd=933.0uM	P37231	Peroxisome proliferator-activated receptor gamma	[NH3+]CCc1c[nH]c2ccc(O)cc12	177.227	0.6579	63.66	2	13	3	1	0.619537
3adv	2.27	2,010	SRO	B	4	kd	=	933	uM	-3.030118	MOAD	Kd=933.0uM	P37231	Peroxisome proliferator-activated receptor gamma	[NH3+]CCc1c[nH]c2ccc(O)cc12	177.227	0.6579	63.66	2	13	3	1	0.619537
3adw	2.07	2,010	MYI	A	3	kd	=	72.8	uM	-4.137869	MOAD	Kd=72.8uM	P37231	Peroxisome proliferator-activated receptor gamma	COc1ccc2[nH]cc(CC(=O)[O-])c2c1	204.205	0.4689	65.15	3	15	1	3	0.789848
3adx	1.95	2,010	IMN	A	2	ec50	=	50,000	nM	-4.30103	BindingDB	EC50=50000nM	P37231	Peroxisome proliferator-activated receptor gamma	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	356.785	2.59262	71.36	4	25	0	5	0.72001
3adx	1.95	2,010	IMN	B	3	ec50	=	50,000	nM	-4.30103	BindingDB	EC50=50000nM	P37231	Peroxisome proliferator-activated receptor gamma	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	356.785	2.59262	71.36	4	25	0	5	0.72001
3ag9	2.0	2,010	A02	B	351	ki	=	9	nM	-8.045757	MOAD	Ki=9.0nM	P00517,P00517	cAMP-dependent protein kinase catalytic subunit alpha,cAMP-dependent protein kinase catalytic subunit alpha	NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CCCCCNC(=O)[C@@H](CCCC[NH3+])NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O	950.141	-8.38	462.82	32	67	16	14	0.018395
3agl	2.1	2,010	A03	A	351	ki	=	16	nM	-7.79588	MOAD	Ki=16.0nM	P17612	cAMP-dependent protein kinase catalytic subunit alpha	C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O	892.037	-7.7723	435.18	28	63	15	14	0.021428
3agl	2.1	2,010	A03	B	351	ki	=	16	nM	-7.79588	MOAD	Ki=16.0nM	P17612	cAMP-dependent protein kinase catalytic subunit alpha	C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O	892.037	-7.7723	435.18	28	63	15	14	0.021428
3ahn	1.8	2,010	3A1	B	566	ki	=	90.1	nM	-7.045275	MOAD	Ki=90.1nM	Q4W803	Oligopeptidase	C[C@H](C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CO)C(=O)[O-]	603.633	-1.6874	215.43	18	42	5	8	0.097653
3ahn	1.8	2,010	3A1	A	565	ki	=	90.1	nM	-7.045275	MOAD	Ki=90.1nM	Q4W803	Oligopeptidase	C[C@H](C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CO)C(=O)[O-]	603.633	-1.6874	215.43	18	42	5	8	0.097653
3aho	1.88	2,010	3A2	A	566	ki	=	88.9	nM	-7.051098	MOAD	Ki=88.9nM	Q4W803	Oligopeptidase	CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CC[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)[O-]	620.664	-1.6513	206.72	15	43	3	8	0.193186
3aho	1.88	2,010	3A2	B	566	ki	=	88.9	nM	-7.051098	MOAD	Ki=88.9nM	Q4W803	Oligopeptidase	CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CC[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)[O-]	620.664	-1.6513	206.72	15	43	3	8	0.193186
3ai8	2.11	2,011	HNQ	A	255	ki	=	271.8	uM	-3.565751	MOAD	Ki=271.8uM	P07858	Cathepsin B	O=[N+]([O-])c1ccc(O)c2ncccc12	190.158	1.8486	76.26	1	14	1	4	0.549467
3ai8	2.11	2,011	HNQ	B	255	ki	=	271.8	uM	-3.565751	MOAD	Ki=271.8uM	P07858	Cathepsin B	O=[N+]([O-])c1ccc(O)c2ncccc12	190.158	1.8486	76.26	1	14	1	4	0.549467
3aid	2.5	1,997	ARQ	A	401	ki	=	137	nM	-6.863279	MOAD	Ki=137.0nM	P03369,P03369	HUMAN IMMUNODEFICIENCY VIRUS PROTEASE,HUMAN IMMUNODEFICIENCY VIRUS PROTEASE	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@@+](C)(Cc1ccccc1)NC(=O)c1ccccc1	504.651	4.4751	87.66	10	37	3	4	0.280764
3aj5	1.8	2,011	NGA	A	2000	kd	=	29.9	mM	-1.524329	MOAD	Kd=29.9mM	P0DPR0	Main hemagglutinin component	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	221.209	-3.0776	119.25	2	15	5	6	0.337239
3aj5	1.8	2,011	NGA	B	2000	kd	=	29.9	mM	-1.524329	MOAD	Kd=29.9mM	P0DPR0	Main hemagglutinin component	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	221.209	-3.0776	119.25	2	15	5	6	0.337239
3aj6	1.48	2,011	NGA	B	2000	kd	=	51.5	nM	-7.288193	MOAD	Kd=51.5nM	P0DPR0	Main hemagglutinin component	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	221.209	-3.0776	119.25	2	15	5	6	0.337239
3akm	1.9	2,011	11D	C	132	kd	=	360	nM	-6.443697	BindingDB	Ki=3e+2nM,Kd=3.6e+2nM	P12104	Fatty acid-binding protein, intestinal	CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12	433.594	3.4449	89.54	14	30	1	5	0.461051
3akm	1.9	2,011	11D	A	132	kd	=	360	nM	-6.443697	BindingDB	Ki=3e+2nM,Kd=3.6e+2nM	P12104,P12104	Fatty acid-binding protein, intestinal,Fatty acid-binding protein, intestinal	CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12	433.594	3.4449	89.54	14	30	1	5	0.461051
3akm	1.9	2,011	11D	B	132	kd	=	360	nM	-6.443697	BindingDB	Ki=3e+2nM,Kd=3.6e+2nM	P12104,P12104	Fatty acid-binding protein, intestinal,Fatty acid-binding protein, intestinal	CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12	433.594	3.4449	89.54	14	30	1	5	0.461051
3akm	1.9	2,011	11D	D	132	kd	=	360	nM	-6.443697	BindingDB	Ki=3e+2nM,Kd=3.6e+2nM	P12104	Fatty acid-binding protein, intestinal	CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12	433.594	3.4449	89.54	14	30	1	5	0.461051
3alt	2.5	2,011	GLC-GLA	G	1-2	kd	=	0.00303	M	-2.518514	MOAD	Ka=330.0M^-1	Q7M4F9,Q7M4F9	Lectin CEL-IV, C-type,Lectin CEL-IV, C-type	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	342.297	-5.3972	189.53	4	23	8	11	0.243258
3alt	2.5	2,011	GLC-GLA	H	1-2	kd	=	0.00303	M	-2.518514	MOAD	Ka=330.0M^-1	Q7M4F9,Q7M4F9	Lectin CEL-IV, C-type,Lectin CEL-IV, C-type	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	342.297	-5.3972	189.53	4	23	8	11	0.243258
3alt	2.5	2,011	GLC-GLA	F	1-2	kd	=	0.00303	M	-2.518514	MOAD	Ka=330.0M^-1	Q7M4F9,Q7M4F9	Lectin CEL-IV, C-type,Lectin CEL-IV, C-type	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	342.297	-5.3972	189.53	4	23	8	11	0.243258
3alt	2.5	2,011	GLC-GLA	E	1-2	kd	=	0.00303	M	-2.518514	MOAD	Ka=330.0M^-1	Q7M4F9,Q7M4F9	Lectin CEL-IV, C-type,Lectin CEL-IV, C-type	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	342.297	-5.3972	189.53	4	23	8	11	0.243258
3am3	2.5	2,011	TCL	B	902	ki	=	28	nM	-7.552842	MOAD	Ki=28.0nM	Q9BJJ9	Enoyl-ACP reductase	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	289.545	5.1447	29.46	2	17	1	2	0.828685
3am3	2.5	2,011	TCL	A	802	ki	=	28	nM	-7.552842	MOAD	Ki=28.0nM	Q9BJJ9	Enoyl-ACP reductase	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	289.545	5.1447	29.46	2	17	1	2	0.828685
3am4	2.3	2,011	FT1	B	902	ic50	=	97	nM	-7.013228	MOAD	ic50=97.0nM	Q9BJJ9	Enoyl-ACP reductase	O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1	283.11	4.3038	46.53	3	18	1	3	0.853892
3am4	2.3	2,011	FT1	A	802	ic50	=	97	nM	-7.013228	MOAD	ic50=97.0nM	Q9BJJ9	Enoyl-ACP reductase	O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1	283.11	4.3038	46.53	3	18	1	3	0.853892
3am5	2.05	2,011	TCL	A	802	ki	=	38	nM	-7.420216	MOAD	Ki=38.0nM	Q9BJJ9	Enoyl-ACP reductase	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	289.545	5.1447	29.46	2	17	1	2	0.828685
3am5	2.05	2,011	TCL	B	902	ki	=	38	nM	-7.420216	MOAD	Ki=38.0nM	Q9BJJ9	Enoyl-ACP reductase	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	289.545	5.1447	29.46	2	17	1	2	0.828685
3am7	2.2	2,011	MGP	A	1000	ki	=	28	nM	-7.552842	BindingDB	Ki=28nM	P06730	Eukaryotic translation initiation factor 4E	C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	534.184	-5.4342	301.41	8	33	4	17	0.181306
3ama	1.75	2,011	SKE	A	351	ki	=	0.297	uM	-6.527244	MOAD	Ki=0.297uM	P17612,P61925	cAMP-dependent protein kinase catalytic subunit alpha,cAMP-dependent protein kinase inhibitor alpha	Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F	394.363	1.218	145.99	4	27	3	8	0.602789
3amb	2.25	2,011	VX6	A	351	ki	=	0.66	uM	-6.180456	MOAD	Ki=0.66uM	P17612,P61925	cAMP-dependent protein kinase catalytic subunit alpha,cAMP-dependent protein kinase inhibitor alpha	Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1	465.607	2.08612	103.27	7	33	4	7	0.396314
3amv	2.1	1,999	BIN	A	930	ki	=	10.8	nM	-7.966576	MOAD	Ki=10.8nM	P00489	PROTEIN (GLYCOGEN PHOSPHORYLASE)	CC[n+]1c(C)c(C(=O)OC(C)C)c(-c2ccccc2Cl)c(C(=O)[O-])c1C(=O)[O-]	404.826	0.91502	110.44	6	28	0	6	0.522496
3amy	2.3	2,011	AGI	A	336	ki	=	740	nM	-6.130768	BindingDB	Ki=740nM,IC50=800nM	P68400	Casein kinase II subunit alpha	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	270.24	2.5768	90.9	1	20	3	5	0.631833
3an3	2.3	2,011	M7S	A	1	ec50	=	22	nM	-7.657577	BindingDB	EC50=22nM	P37231	Peroxisome proliferator-activated receptor gamma	CCCOc1ccc(C[C@H](Cc2ccccc2)C(=O)[O-])cc1CNC(=O)c1ccc([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1	564.746	6.0245	78.46	12	42	1	4	0.291659
3an4	2.3	2,011	M7R	A	1	ec50	=	3.6	nM	-8.443697	BindingDB	EC50=3.6nM	P37231	Peroxisome proliferator-activated receptor gamma	CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)[O-])cc1CNC(=O)c1ccc([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1	564.746	6.0245	78.46	12	42	1	4	0.291659
3anl	2.1	2,011	SYC	B	801	ic50	=	4.6	uM	-5.337242	MOAD	ic50=4.6uM	P45568	1-deoxy-D-xylulose 5-phosphate reductoisomerase	O=P([O-])([O-])Cc1ccccn1	171.092	-0.5047	76.08	2	11	0	4	0.561544
3anl	2.1	2,011	SYC	A	800	ic50	=	4.6	uM	-5.337242	MOAD	ic50=4.6uM	P45568	1-deoxy-D-xylulose 5-phosphate reductoisomerase	O=P([O-])([O-])Cc1ccccn1	171.092	-0.5047	76.08	2	11	0	4	0.561544
3anm	2.0	2,011	SYD	B	801	ic50	=	0.84	uM	-6.075721	MOAD	ic50=0.84uM	P45568	1-deoxy-D-xylulose 5-phosphate reductoisomerase	O=P([O-])([O-])Cc1ccc(-c2ccccc2)cn1	247.19	1.1623	76.08	3	17	0	4	0.76247

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