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
4uix	1.58	2,015	TVU	B	1170	ic50	=	0	M	-8	MOAD	ic50=1e-08M	O60885,O60885	BROMODOMAIN-CONTAINING PROTEIN 4,BROMODOMAIN-CONTAINING PROTEIN 4	COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCS(=O)(=O)CC4)sc23)cc1OC	476.576	2.5912	103.7	5	32	1	8	0.607161
4uix	1.58	2,015	TVU	C	1165	ic50	=	0	M	-8	MOAD	ic50=1e-08M	O60885,O60885	BROMODOMAIN-CONTAINING PROTEIN 4,BROMODOMAIN-CONTAINING PROTEIN 4	COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCS(=O)(=O)CC4)sc23)cc1OC	476.576	2.5912	103.7	5	32	1	8	0.607161
4uiy	1.3	2,015	5V2	A	1172	ic50	=	0	M	-8	MOAD	ic50=1e-08M	O60885	BROMODOMAIN-CONTAINING PROTEIN 4	Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=[NH2+])NC3CCS(=O)(=O)CC3)cc2c1=O	484.545	1.9583	93.76	3	32	2	5	0.439138
4uiz	1.19	2,015	N1D	A	1171	ic50	=	0.00002	M	-4.700057	MOAD	ic50=1.995e-05M	O60885	BROMODOMAIN-CONTAINING PROTEIN 4	COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N4CCN(S(C)(=O)=O)CC4)sc23)cc1OC	491.591	2.0016	98.15	5	33	0	8	0.541577
4um1	2.83	2,015	09P	A	211	ki	=	2.2	nM	-8.657577	BindingDB	Ki=2.2nM	P58154,P58154	ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN	CCOc1cncc(N2CCC[NH2+]CC2)c1	222.312	0.2538	41.97	3	16	1	3	0.797115
4um1	2.83	2,015	09P	B	211	ki	=	2.2	nM	-8.657577	BindingDB	Ki=2.2nM	P58154,P58154	ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN	CCOc1cncc(N2CCC[NH2+]CC2)c1	222.312	0.2538	41.97	3	16	1	3	0.797115
4um1	2.83	2,015	09P	C	211	ki	=	2.2	nM	-8.657577	BindingDB	Ki=2.2nM	P58154,P58154	ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN	CCOc1cncc(N2CCC[NH2+]CC2)c1	222.312	0.2538	41.97	3	16	1	3	0.797115
4um1	2.83	2,015	09P	D	211	ki	=	2.2	nM	-8.657577	BindingDB	Ki=2.2nM	P58154,P58154	ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN	CCOc1cncc(N2CCC[NH2+]CC2)c1	222.312	0.2538	41.97	3	16	1	3	0.797115
4um1	2.83	2,015	09P	E	211	ki	=	2.2	nM	-8.657577	BindingDB	Ki=2.2nM	P58154,P58154	ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN	CCOc1cncc(N2CCC[NH2+]CC2)c1	222.312	0.2538	41.97	3	16	1	3	0.797115
4um3	2.703	2,015	09R	A	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	B	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	C	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	D	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	E	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	F	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	G	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	H	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	I	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	J	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	K	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	L	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	M	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	N	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	O	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	P	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	Q	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	R	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	S	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	T	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	U	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	V	302	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	W	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	X	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	Y	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	Z	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	a	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	b	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	c	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	d	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	f	302	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	f	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	g	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	h	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	i	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	j	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	k	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	l	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	m	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4um3	2.703	2,015	09R	n	301	ki	=	1.3	nM	-8.886057	BindingDB	Ki=1.3nM	P58154,P58154	ACETYLCHOLINE BINDING PROTEIN,ACETYLCHOLINE BINDING PROTEIN	Brc1ccc(N2CCC[NH2+]CC2)cn1	257.155	0.6176	32.74	1	14	1	2	0.747923
4uma	1.76	2,014	GZ3	A	1351	ki	=	3.9	uM	-5.408935	MOAD	Ki=3.9uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C/C(=C\P(=O)([O-])[O-])C(=O)[O-]	163.045	-2.4462	103.32	2	10	0	5	0.331762
4uma	1.76	2,014	GZ3	B	1351	ki	=	3.9	uM	-5.408935	MOAD	Ki=3.9uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C/C(=C\P(=O)([O-])[O-])C(=O)[O-]	163.045	-2.4462	103.32	2	10	0	5	0.331762
4uma	1.76	2,014	GZ3	C	1351	ki	=	3.9	uM	-5.408935	MOAD	Ki=3.9uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C/C(=C\P(=O)([O-])[O-])C(=O)[O-]	163.045	-2.4462	103.32	2	10	0	5	0.331762
4uma	1.76	2,014	GZ3	D	1351	ki	=	3.9	uM	-5.408935	MOAD	Ki=3.9uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C/C(=C\P(=O)([O-])[O-])C(=O)[O-]	163.045	-2.4462	103.32	2	10	0	5	0.331762
4umb	2.17	2,014	0V5	A	1353	ki	=	99	uM	-4.004365	MOAD	Ki=99.0uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C[C@@H](OP(=O)([O-])[O-])C(=O)[O-]	167.033	-3.0299	112.55	3	10	0	6	0.412866
4umb	2.17	2,014	0V5	B	1351	ki	=	99	uM	-4.004365	MOAD	Ki=99.0uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C[C@@H](OP(=O)([O-])[O-])C(=O)[O-]	167.033	-3.0299	112.55	3	10	0	6	0.412866
4umb	2.17	2,014	0V5	C	1351	ki	=	99	uM	-4.004365	MOAD	Ki=99.0uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C[C@@H](OP(=O)([O-])[O-])C(=O)[O-]	167.033	-3.0299	112.55	3	10	0	6	0.412866
4umb	2.17	2,014	0V5	D	1351	ki	=	99	uM	-4.004365	MOAD	Ki=99.0uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C[C@@H](OP(=O)([O-])[O-])C(=O)[O-]	167.033	-3.0299	112.55	3	10	0	6	0.412866
4umc	2.34	2,014	PEQ	A	1352	ki	=	360	uM	-3.443697	MOAD	Ki=360.0uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C[C@H](OP(=O)([O-])[O-])C(=O)[O-]	167.033	-3.0299	112.55	3	10	0	6	0.412866
4umc	2.34	2,014	PEQ	B	1352	ki	=	360	uM	-3.443697	MOAD	Ki=360.0uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C[C@H](OP(=O)([O-])[O-])C(=O)[O-]	167.033	-3.0299	112.55	3	10	0	6	0.412866
4umc	2.34	2,014	PEQ	C	1351	ki	=	360	uM	-3.443697	MOAD	Ki=360.0uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C[C@H](OP(=O)([O-])[O-])C(=O)[O-]	167.033	-3.0299	112.55	3	10	0	6	0.412866
4umc	2.34	2,014	PEQ	D	1352	ki	=	360	uM	-3.443697	MOAD	Ki=360.0uM	Q9K169,Q9K169	PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE	C[C@H](OP(=O)([O-])[O-])C(=O)[O-]	167.033	-3.0299	112.55	3	10	0	6	0.412866
4umj	1.85	2,015	BFQ	A	1297	ic50	=	2.7	uM	-5.568636	MOAD	ic50=2.7uM	Q9HWY4,Q9HWY4	GERANYLTRANSTRANSFERASE,GERANYLTRANSTRANSFERASE	CCCCC[N@@H+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	316.207	-3.4451	151.05	9	19	2	7	0.331399
4umj	1.85	2,015	BFQ	A	1298	ic50	=	2.7	uM	-5.568636	MOAD	ic50=2.7uM	Q9HWY4	GERANYLTRANSTRANSFERASE	CCCCC[N@H+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	316.207	-3.4451	151.05	9	19	2	7	0.331399
4umj	1.85	2,015	BFQ	B	1294	ic50	=	2.7	uM	-5.568636	MOAD	ic50=2.7uM	Q9HWY4,Q9HWY4	GERANYLTRANSTRANSFERASE,GERANYLTRANSTRANSFERASE	CCCCC[N@H+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	316.207	-3.4451	151.05	9	19	2	7	0.331399
4ump	2.3	2,014	5QM	A	1334	ic50	=	3,100	nM	-5.508638	BindingDB	IC50=3100nM	Q14680,Q14680	MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE,MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE	OCC#Cc1ccc2ccncc2c1	183.21	1.5786	33.12	0	14	1	2	0.62887
4ump	2.3	2,014	5QM	B	1334	ic50	=	3,100	nM	-5.508638	BindingDB	IC50=3100nM	Q14680,Q14680	MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE,MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE	OCC#Cc1ccc2ccncc2c1	183.21	1.5786	33.12	0	14	1	2	0.62887
4ump	2.3	2,014	5QM	C	1334	ic50	=	3,100	nM	-5.508638	BindingDB	IC50=3100nM	Q14680,Q14680	MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE,MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE	OCC#Cc1ccc2ccncc2c1	183.21	1.5786	33.12	0	14	1	2	0.62887
4ump	2.3	2,014	5QM	D	1334	ic50	=	3,100	nM	-5.508638	BindingDB	IC50=3100nM	Q14680,Q14680	MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE,MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE	OCC#Cc1ccc2ccncc2c1	183.21	1.5786	33.12	0	14	1	2	0.62887
4umr	3.0	2,014	QBB	A	1334	ic50	=	160,000	nM	-3.79588	BindingDB	IC50=160000nM	Q14680	MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE	O=C(Nc1ccc2c(c1)C[NH2+]CC2)c1ccc(F)cc1	271.315	1.6975	45.71	2	20	2	1	0.857695
4umx	1.88	2,014	VVS	A	1415	ic50	=	0.011	uM	-7.958607	MOAD	ic50=0.011uM	O75874,O75874	ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC,ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC	CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2ccnc2)c1	366.509	4.5956	55.87	6	27	1	5	0.693744
4und	2.2	2,015	2YQ	A	2011	ki	=	1.2	nM	-8.920819	BindingDB	Ki=1.2nM,IC50=0.570000nM,EC50=2.5nM	P09874	POLY [ADP-RIBOSE] POLYMERASE 1	Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1	380.358	2.6285	88.49	2	28	2	6	0.558167
4und	2.2	2,015	2YQ	B	2011	ki	=	1.2	nM	-8.920819	BindingDB	Ki=1.2nM,IC50=0.570000nM,EC50=2.5nM	P09874	POLY [ADP-RIBOSE] POLYMERASE 1	Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1	380.358	2.6285	88.49	2	28	2	6	0.558167
4unn	2.5	2,015	QZZ	A	1210	ic50	=	0.42	uM	-6.376751	MOAD	ic50=0.42uM	P9WKE1,P9WKE1	THYMIDYLATE KINASE,THYMIDYLATE KINASE	COc1cccc(-c2cc(-c3ccc(C(=O)[O-])cc3)c(C#N)c(=O)[nH]2)c1	345.334	1.95268	106.01	4	26	1	5	0.777757
4unn	2.5	2,015	QZZ	B	1210	ic50	=	0.42	uM	-6.376751	MOAD	ic50=0.42uM	P9WKE1,P9WKE1	THYMIDYLATE KINASE,THYMIDYLATE KINASE	COc1cccc(-c2cc(-c3ccc(C(=O)[O-])cc3)c(C#N)c(=O)[nH]2)c1	345.334	1.95268	106.01	4	26	1	5	0.777757
4unp	2.3	2,015	TXW	A	1211	kd	=	590	uM	-3.229148	MOAD	Kd=590.0uM	P9WKE1	THYMIDYLATE KINASE	CCCc1cc2[nH]c(=O)ccc2c(C)n1	202.257	2.18402	45.75	2	15	1	2	0.810881
4unq	2.3	2,015	H6D	A	1210	ic50	=	0.24	uM	-6.619789	MOAD	ic50=0.24uM	P9WKE1,P9WKE1	THYMIDYLATE KINASE,THYMIDYLATE KINASE	C[S@@](=O)c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c(=O)c1C#N	342.298	2.54958	82.95	3	23	1	4	0.929141
4unq	2.3	2,015	H6D	B	1210	ic50	=	0.24	uM	-6.619789	MOAD	ic50=0.24uM	P9WKE1,P9WKE1	THYMIDYLATE KINASE,THYMIDYLATE KINASE	C[S@@](=O)c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c(=O)c1C#N	342.298	2.54958	82.95	3	23	1	4	0.929141
4unr	1.98	2,015	QZE	A	1211	ic50	=	0.002	uM	-8.69897	MOAD	ic50=0.002uM	P9WKE1,P9WKE1	Thymidylate kinase,Thymidylate kinase	N#Cc1c(-c2ccc(C(=O)[O-])cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2	407.409	2.43278	125.46	3	31	2	5	0.539472
4unr	1.98	2,015	QZE	B	1211	ic50	=	0.002	uM	-8.69897	MOAD	ic50=0.002uM	P9WKE1,P9WKE1	Thymidylate kinase,Thymidylate kinase	N#Cc1c(-c2ccc(C(=O)[O-])cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2	407.409	2.43278	125.46	3	31	2	5	0.539472
4uns	2.18	2,015	QZ3	A	1210	ic50	=	0.2	uM	-6.69897	MOAD	ic50=0.2uM	P9WKE1,P9WKE1	THYMIDYLATE KINASE,THYMIDYLATE KINASE	CCc1cc2[nH]c(=O)c(C#N)c(-c3ccc(NS(C)(=O)=O)cc3)c2c(C)n1	382.445	2.7041	115.71	4	27	2	5	0.719622
4uns	2.18	2,015	QZ3	B	1210	ic50	=	0.2	uM	-6.69897	MOAD	ic50=0.2uM	P9WKE1,P9WKE1	THYMIDYLATE KINASE,THYMIDYLATE KINASE	CCc1cc2[nH]c(=O)c(C#N)c(-c3ccc(NS(C)(=O)=O)cc3)c2c(C)n1	382.445	2.7041	115.71	4	27	2	5	0.719622
4up5	1.65	2,014	94W	A	1385	kd	=	2.5	mM	-2.60206	MOAD	Kd=2.5mM	null	null	COc1ccc2nc(N)sc2c1	180.232	1.8871	48.14	1	12	1	4	0.728574
4upj	1.9	1,996	U04	A	100	ki	=	0.16	uM	-6.79588	MOAD	Ki=0.16uM	P04584,P04584	HIV-2 PROTEASE,HIV-2 PROTEASE	CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O	452.507	4.5037	117.87	6	33	3	6	0.473996
4upm	1.9	2,014	I5U	A	800	ki	=	0.059	uM	-7.229148	MOAD	Ki=0.059uM	P29476,P29476	NEURONAL NITRIC OXIDE SYNTHASE,NEURONAL NITRIC OXIDE SYNTHASE	N=C(Nc1cccc(COC[C@@H](C[NH3+])OCc2cccc([NH+]=C(N)c3cccs3)c2)c1)c1cccs1	521.712	2.70857	121.97	12	36	5	5	0.145338
4upm	1.9	2,014	I5U	B	800	ki	=	0.059	uM	-7.229148	MOAD	Ki=0.059uM	P29476,P29476	NEURONAL NITRIC OXIDE SYNTHASE,NEURONAL NITRIC OXIDE SYNTHASE	N=C(Nc1cccc(COC[C@@H](C[NH3+])OCc2cccc([NH+]=C(N)c3cccs3)c2)c1)c1cccs1	521.712	2.70857	121.97	12	36	5	5	0.145338
4upn	2.09	2,014	7LN	A	800	ki	=	0.0147	uM	-7.832683	MOAD	Ki=0.0147uM	P29476,P29476	NEURONAL NITRIC OXIDE SYNTHASE,NEURONAL NITRIC OXIDE SYNTHASE	N=C(Nc1cccc(CO[C@@H](C[NH3+])COCc2cccc([NH+]=C(N)c3cccs3)c2)c1)c1cccs1	521.712	2.70857	121.97	12	36	5	5	0.145338
4upn	2.09	2,014	7LN	B	800	ki	=	0.0147	uM	-7.832683	MOAD	Ki=0.0147uM	P29476,P29476	NEURONAL NITRIC OXIDE SYNTHASE,NEURONAL NITRIC OXIDE SYNTHASE	N=C(Nc1cccc(CO[C@@H](C[NH3+])COCc2cccc([NH+]=C(N)c3cccs3)c2)c1)c1cccs1	521.712	2.70857	121.97	12	36	5	5	0.145338
4upo	1.95	2,014	6E5	A	800	ki	=	0.0281	uM	-7.551294	MOAD	Ki=0.0281uM	P29476,P29476	NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN	N=C(Nc1cccc(COC[C@@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)C[NH2+]2)c1)c1cccs1	546.742	5.12224	106.83	11	38	5	6	0.13293
4upo	1.95	2,014	6E5	B	800	ki	=	0.0281	uM	-7.551294	MOAD	Ki=0.0281uM	P29476,P29476	NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN	N=C(Nc1cccc(COC[C@@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)C[NH2+]2)c1)c1cccs1	546.742	5.12224	106.83	11	38	5	6	0.13293
4upp	1.91	2,014	PQW	A	800	ki	=	0.0282	uM	-7.549751	MOAD	Ki=0.0282uM	P29476,P29476	NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN	N=C(Nc1cccc(O[C@H]2C[NH2+][C@H](COc3ccc([NH+]=C(N)c4cccs4)cc3)C2)c1)c1cccs1	519.696	2.52677	110.94	9	36	5	5	0.172873
4upp	1.91	2,014	PQW	B	800	ki	=	0.0282	uM	-7.549751	MOAD	Ki=0.0282uM	P29476,P29476	NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN	N=C(Nc1cccc(O[C@H]2C[NH2+][C@H](COc3ccc([NH+]=C(N)c4cccs4)cc3)C2)c1)c1cccs1	519.696	2.52677	110.94	9	36	5	5	0.172873
4upq	2.03	2,014	I5U	A	800	ki	=	12.44	uM	-4.90518	MOAD	Ki=12.44uM	P29473,P29473	NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL	N=C(Nc1cccc(COC[C@@H](C[NH3+])OCc2cccc([NH+]=C(N)c3cccs3)c2)c1)c1cccs1	521.712	2.70857	121.97	12	36	5	5	0.145338
4upq	2.03	2,014	I5U	B	800	ki	=	12.44	uM	-4.90518	MOAD	Ki=12.44uM	P29473,P29473	NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL	N=C(Nc1cccc(COC[C@@H](C[NH3+])OCc2cccc([NH+]=C(N)c3cccs3)c2)c1)c1cccs1	521.712	2.70857	121.97	12	36	5	5	0.145338
4upr	1.93	2,014	7LN	A	800	ki	=	16.68	uM	-4.777804	MOAD	Ki=16.68uM	P29473,P29473	NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL	N=C(Nc1cccc(CO[C@@H](C[NH3+])COCc2cccc([NH+]=C(N)c3cccs3)c2)c1)c1cccs1	521.712	2.70857	121.97	12	36	5	5	0.145338
4upr	1.93	2,014	7LN	B	800	ki	=	16.68	uM	-4.777804	MOAD	Ki=16.68uM	P29473,P29473	NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL	N=C(Nc1cccc(CO[C@@H](C[NH3+])COCc2cccc([NH+]=C(N)c3cccs3)c2)c1)c1cccs1	521.712	2.70857	121.97	12	36	5	5	0.145338
4ups	1.95	2,014	6E5	A	800	ki	=	3.63	uM	-5.440093	MOAD	Ki=3.63uM	P29473,P29473	NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL	N=C(Nc1cccc(COC[C@@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)C[NH2+]2)c1)c1cccs1	546.742	5.12224	106.83	11	38	5	6	0.13293
4ups	1.95	2,014	6E5	B	800	ki	=	3.63	uM	-5.440093	MOAD	Ki=3.63uM	P29473,P29473	NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL	N=C(Nc1cccc(COC[C@@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)C[NH2+]2)c1)c1cccs1	546.742	5.12224	106.83	11	38	5	6	0.13293
4upt	2.2	2,014	PQW	A	800	ki	=	3.34	uM	-5.476254	MOAD	Ki=3.34uM	P29473,P29473	NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL	N=C(Nc1cccc(O[C@H]2C[NH2+][C@H](COc3ccc([NH+]=C(N)c4cccs4)cc3)C2)c1)c1cccs1	519.696	2.52677	110.94	9	36	5	5	0.172873
4upt	2.2	2,014	PQW	B	800	ki	=	3.34	uM	-5.476254	MOAD	Ki=3.34uM	P29473,P29473	NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL	N=C(Nc1cccc(O[C@H]2C[NH2+][C@H](COc3ccc([NH+]=C(N)c4cccs4)cc3)C2)c1)c1cccs1	519.696	2.52677	110.94	9	36	5	5	0.172873
4ur9	2.2	2,015	BK9	A	1717	kd	=	3.1	mM	-2.508638	MOAD	Kd=3.1mM	Q89ZI2	O-GLCNACASE BT_4395	CCOc1ncnc2ccccc12	174.203	2.0285	35.01	2	13	0	3	0.698283

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