Compile Data Set for Download or QSAR

Found 456 hits with Last Name = 'teng' and Initial = 'y'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Gamma-aminobutyric acid receptor subunit alpha-5 [32-462]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25877 (CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...) Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-4 [36-554]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25877 (CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...) Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 [32-462]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25880 (5-({12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo...) Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OCCCCCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C35H30N6O6/c1-5-22-10-12-26-24(16-22)32(42)38(3)18-28-30(36-20-40(26)28)34(44)46-14-8-7-9-15-47-35(45)31-29-19-39(4)33(43)25-17-23(6-2)11-13-27(25)41(29)21-37-31/h1-2,10-13,16-17,20-21H,7-9,14-15,18-19H2,3-4H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2 [29-451]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25885 (3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0...) Show SMILES O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:16,42| Show InChI InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	7.40	-43.1	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 [32-462]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25883 (ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4...) Show SMILES CCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:12| Show InChI InChI=1S/C22H17N3O2/c1-3-15-10-11-18-17(12-15)20(16-8-6-5-7-9-16)23-13-19-21(22(26)27-4-2)24-14-25(18)19/h1,5-12,14H,4,13H2,2H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	13.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 [32-462]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25879 (3-({12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo...) Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OCCCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C33H26N6O6/c1-5-20-8-10-24-22(14-20)30(40)36(3)16-26-28(34-18-38(24)26)32(42)44-12-7-13-45-33(43)29-27-17-37(4)31(41)23-15-21(6-2)9-11-25(23)39(27)19-35-29/h1-2,8-11,14-15,18-19H,7,12-13,16-17H2,3-4H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2 [29-451]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25877 (CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...) Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	21.4	-40.7	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3 [29-492]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25877 (CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...) Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	25.8	-40.3	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 [28-456]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25877 (CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...) Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	28.4	-40.0	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-6 [20-453]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25877 (CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...) Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	28.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50534918 (CHEMBL4474592) Show SMILES CSCC[C@H](NC(=O)C(CCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(N)CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C46H69N15O13S/c1-24(2)20-36(45(69)70)58-42(66)34(15-19-75-4)55-41(65)33(13-16-47)56-44(68)38(25(3)62)59-43(67)35(21-26-23-53-30-9-6-5-8-28(26)30)57-40(64)32(10-7-17-52-46(49)50)54-39(63)29(48)14-18-51-31-12-11-27(60(71)72)22-37(31)61(73)74/h5-6,8-9,11-12,22-25,29,32-36,38,51,53,62H,7,10,13-21,47-48H2,1-4H3,(H,54,63)(H,55,65)(H,56,68)(H,57,64)(H,58,66)(H,59,67)(H,69,70)(H4,49,50,52)/t25-,29?,32+,33?,34+,35+,36+,38+/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of protease activity of Clostridium botulinum BoNT/A using N(K)-acetyl)-SNKTRIDEANQRATKML-carboxamide as substrate				Bioorg Med Chem 24: 4875-4889 (2016) Article DOI: 10.1016/j.bmc.2016.07.031 BindingDB Entry DOI: 10.7270/Q2JH3QPJ
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2 [29-451]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25883 (ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4...) Show SMILES CCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:12| Show InChI InChI=1S/C22H17N3O2/c1-3-15-10-11-18-17(12-15)20(16-8-6-5-7-9-16)23-13-19-21(22(26)27-4-2)24-14-25(18)19/h1,5-12,14H,4,13H2,2H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	45	-39.0	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-6 [20-453]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25880 (5-({12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo...) Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OCCCCCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C35H30N6O6/c1-5-22-10-12-26-24(16-22)32(42)38(3)18-28-30(36-20-40(26)28)34(44)46-14-8-7-9-15-47-35(45)31-29-19-39(4)33(43)25-17-23(6-2)11-13-27(25)41(29)21-37-31/h1-2,10-13,16-17,20-21H,7-9,14-15,18-19H2,3-4H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	54.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 [32-462]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25882 (XLi374, 5 | [({12-ethynyl-8-methyl-9-oxo-2,4,8-tri...) Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OCOCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C32H24N6O7/c1-5-19-7-9-23-21(11-19)29(39)35(3)13-25-27(33-15-37(23)25)31(41)44-17-43-18-45-32(42)28-26-14-36(4)30(40)22-12-20(6-2)8-10-24(22)38(26)16-34-28/h1-2,7-12,15-16H,13-14,17-18H2,3-4H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	76.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3 [29-492]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25883 (ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4...) Show SMILES CCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:12| Show InChI InChI=1S/C22H17N3O2/c1-3-15-10-11-18-17(12-15)20(16-8-6-5-7-9-16)23-13-19-21(22(26)27-4-2)24-14-25(18)19/h1,5-12,14H,4,13H2,2H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	96	-37.2	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 [32-462]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25881 (3-({12-ethyl-8-methyl-9-oxo-2,4,8-triazatricyclo[8...) Show SMILES CCc1ccc-2c(c1)C(=O)N(C)Cc1c(ncn-21)C(=O)OCCCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(CC)ccc-21 Show InChI InChI=1S/C33H34N6O6/c1-5-20-8-10-24-22(14-20)30(40)36(3)16-26-28(34-18-38(24)26)32(42)44-12-7-13-45-33(43)29-27-17-37(4)31(41)23-15-21(6-2)9-11-25(23)39(27)19-35-29/h8-11,14-15,18-19H,5-7,12-13,16-17H2,1-4H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	101	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468454 (CHEMBL4277947) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,21.24,wD:3.2,6.7,16.17,(39.12,-49.63,;37.64,-49.23,;37.24,-47.75,;36.55,-50.32,;35.01,-50.32,;35.01,-51.86,;36.55,-51.86,;37.64,-52.95,;37.23,-54.44,;38.32,-55.53,;39.81,-55.13,;40.2,-53.63,;39.11,-52.55,;33.92,-52.95,;32.43,-52.55,;34.32,-54.44,;33.23,-55.53,;31.74,-55.13,;30.65,-56.21,;31.04,-57.7,;32.53,-58.11,;33.63,-57.02,;35.12,-57.42,;35.51,-58.91,;36.99,-59.31,;38.08,-58.22,;37.68,-56.73,;36.2,-56.33,;33.92,-49.23,;34.32,-47.75,;33.23,-46.66,;31.74,-47.06,;31.35,-48.56,;32.44,-49.64,)| Show InChI InChI=1S/C30H30O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-9,12-17,23-28H,10-11,18-19H2,(H,31,32)/t23-,24+,25+,26+,27-,28-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein 5 (Homo sapiens (Human))	BDBM50468465 (CHEMBL4288603 | US10968163, Compound 3l-A) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,16.17,wD:3.2,6.7,21.24,(26.3,-49.55,;24.81,-49.15,;24.41,-47.67,;23.72,-50.24,;22.18,-50.24,;22.18,-51.78,;23.72,-51.78,;24.81,-52.87,;24.41,-54.36,;25.49,-55.45,;26.98,-55.05,;27.38,-53.55,;26.29,-52.47,;21.09,-52.87,;19.61,-52.47,;21.49,-54.36,;20.4,-55.45,;18.91,-55.05,;17.83,-56.14,;18.22,-57.63,;19.71,-58.03,;20.8,-56.94,;22.29,-57.34,;22.68,-58.83,;24.17,-59.23,;25.26,-58.14,;24.86,-56.65,;23.37,-56.25,;21.09,-49.15,;21.5,-47.67,;20.41,-46.59,;18.92,-46.98,;18.52,-48.48,;19.61,-49.56,)| Show InChI InChI=1S/C30H30O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-9,12-17,23-28H,10-11,18-19H2,(H,31,32)/t23-,24+,25-,26-,27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 [32-462]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25885 (3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0...) Show SMILES O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:16,42| Show InChI InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	194	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Fatty acid-binding protein 5 (Homo sapiens (Human))	BDBM50468454 (CHEMBL4277947) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,21.24,wD:3.2,6.7,16.17,(39.12,-49.63,;37.64,-49.23,;37.24,-47.75,;36.55,-50.32,;35.01,-50.32,;35.01,-51.86,;36.55,-51.86,;37.64,-52.95,;37.23,-54.44,;38.32,-55.53,;39.81,-55.13,;40.2,-53.63,;39.11,-52.55,;33.92,-52.95,;32.43,-52.55,;34.32,-54.44,;33.23,-55.53,;31.74,-55.13,;30.65,-56.21,;31.04,-57.7,;32.53,-58.11,;33.63,-57.02,;35.12,-57.42,;35.51,-58.91,;36.99,-59.31,;38.08,-58.22,;37.68,-56.73,;36.2,-56.33,;33.92,-49.23,;34.32,-47.75,;33.23,-46.66,;31.74,-47.06,;31.35,-48.56,;32.44,-49.64,)| Show InChI InChI=1S/C30H30O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-9,12-17,23-28H,10-11,18-19H2,(H,31,32)/t23-,24+,25+,26+,27-,28-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 [28-456]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25880 (5-({12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo...) Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OCCCCCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C35H30N6O6/c1-5-22-10-12-26-24(16-22)32(42)38(3)18-28-30(36-20-40(26)28)34(44)46-14-8-7-9-15-47-35(45)31-29-19-39(4)33(43)25-17-23(6-2)11-13-27(25)41(29)21-37-31/h1-2,10-13,16-17,20-21H,7-9,14-15,18-19H2,3-4H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	231	-35.2	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 [28-456]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25885 (3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0...) Show SMILES O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:16,42| Show InChI InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	236	-35.2	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3 [29-492]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25885 (3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0...) Show SMILES O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:16,42| Show InChI InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	272	-34.8	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 [28-456]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25883 (ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4...) Show SMILES CCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:12| Show InChI InChI=1S/C22H17N3O2/c1-3-15-10-11-18-17(12-15)20(16-8-6-5-7-9-16)23-13-19-21(22(26)27-4-2)24-14-25(18)19/h1,5-12,14H,4,13H2,2H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	287	-34.7	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468465 (CHEMBL4288603 | US10968163, Compound 3l-A) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,16.17,wD:3.2,6.7,21.24,(26.3,-49.55,;24.81,-49.15,;24.41,-47.67,;23.72,-50.24,;22.18,-50.24,;22.18,-51.78,;23.72,-51.78,;24.81,-52.87,;24.41,-54.36,;25.49,-55.45,;26.98,-55.05,;27.38,-53.55,;26.29,-52.47,;21.09,-52.87,;19.61,-52.47,;21.49,-54.36,;20.4,-55.45,;18.91,-55.05,;17.83,-56.14,;18.22,-57.63,;19.71,-58.03,;20.8,-56.94,;22.29,-57.34,;22.68,-58.83,;24.17,-59.23,;25.26,-58.14,;24.86,-56.65,;23.37,-56.25,;21.09,-49.15,;21.5,-47.67,;20.41,-46.59,;18.92,-46.98,;18.52,-48.48,;19.61,-49.56,)| Show InChI InChI=1S/C30H30O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-9,12-17,23-28H,10-11,18-19H2,(H,31,32)/t23-,24+,25-,26-,27-,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50534917 (CHEMBL1933864) Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30?,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of protease activity of Clostridium botulinum BoNT/A using N(K)-acetyl)-SNKTRIDEANQRATKML-carboxamide as substrate				Bioorg Med Chem 24: 4875-4889 (2016) Article DOI: 10.1016/j.bmc.2016.07.031 BindingDB Entry DOI: 10.7270/Q2JH3QPJ
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468462 (CHEMBL4287117 | US10968163, Compound 3g | US202303...) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(10.35,-31.48,;8.87,-31.08,;8.47,-29.59,;7.78,-32.17,;6.24,-32.17,;6.24,-33.71,;7.78,-33.71,;8.87,-34.8,;8.46,-36.29,;9.55,-37.37,;11.04,-36.98,;11.44,-35.48,;10.34,-34.4,;5.15,-34.8,;3.66,-34.4,;5.55,-36.29,;4.46,-37.37,;2.97,-36.97,;1.88,-38.06,;2.28,-39.55,;3.78,-39.94,;4.86,-38.85,;6.35,-39.24,;6.75,-40.73,;8.23,-41.12,;9.32,-40.03,;8.91,-38.54,;7.42,-38.15,;5.15,-31.08,;5.55,-29.6,;4.46,-28.51,;2.97,-28.91,;2.58,-30.41,;3.67,-31.49,)| Show InChI InChI=1S/C30H24O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468477 (CHEMBL4284051) Show SMILES COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,15.16,wD:9.39,10.30,20.23,(56.66,-23.87,;58.15,-23.46,;58.54,-21.98,;57.45,-20.89,;57.85,-19.4,;59.34,-19,;60.42,-20.09,;60.02,-21.57,;61.11,-22.66,;62.65,-22.66,;62.65,-24.2,;61.11,-24.2,;60.02,-25.29,;58.53,-24.89,;60.42,-26.77,;59.33,-27.86,;57.84,-27.46,;56.76,-28.54,;57.15,-30.03,;58.65,-30.42,;59.73,-29.34,;61.22,-29.73,;61.62,-31.22,;63.1,-31.61,;64.19,-30.52,;63.78,-29.03,;62.29,-28.64,;63.74,-25.29,;63.33,-26.77,;64.42,-27.86,;65.91,-27.46,;66.31,-25.97,;65.22,-24.89,;65.61,-23.4,;67.1,-22.99,;63.74,-21.57,;65.23,-21.97,;63.34,-20.08,)| Show InChI InChI=1S/C32H34O6/c1-36-24-17-9-7-15-22(24)27-29(31(33)34)28(23-16-8-10-18-25(23)37-2)30(27)32(35)38-26-19-11-6-14-21(26)20-12-4-3-5-13-20/h3-5,7-10,12-13,15-18,21,26-30H,6,11,14,19H2,1-2H3,(H,33,34)/t21-,26+,27-,28-,29-,30-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, heart (Homo sapiens (Human))	BDBM50468477 (CHEMBL4284051) Show SMILES COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,15.16,wD:9.39,10.30,20.23,(56.66,-23.87,;58.15,-23.46,;58.54,-21.98,;57.45,-20.89,;57.85,-19.4,;59.34,-19,;60.42,-20.09,;60.02,-21.57,;61.11,-22.66,;62.65,-22.66,;62.65,-24.2,;61.11,-24.2,;60.02,-25.29,;58.53,-24.89,;60.42,-26.77,;59.33,-27.86,;57.84,-27.46,;56.76,-28.54,;57.15,-30.03,;58.65,-30.42,;59.73,-29.34,;61.22,-29.73,;61.62,-31.22,;63.1,-31.61,;64.19,-30.52,;63.78,-29.03,;62.29,-28.64,;63.74,-25.29,;63.33,-26.77,;64.42,-27.86,;65.91,-27.46,;66.31,-25.97,;65.22,-24.89,;65.61,-23.4,;67.1,-22.99,;63.74,-21.57,;65.23,-21.97,;63.34,-20.08,)| Show InChI InChI=1S/C32H34O6/c1-36-24-17-9-7-15-22(24)27-29(31(33)34)28(23-16-8-10-18-25(23)37-2)30(27)32(35)38-26-19-11-6-14-21(26)20-12-4-3-5-13-20/h3-5,7-10,12-13,15-18,21,26-30H,6,11,14,19H2,1-2H3,(H,33,34)/t21-,26+,27-,28-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468451 (CHEMBL4292072) Show SMILES OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |(58.35,-5.13,;56.86,-4.73,;56.46,-3.24,;55.77,-5.82,;54.23,-5.82,;54.23,-7.36,;55.77,-7.36,;56.86,-8.45,;56.46,-9.94,;57.54,-11.02,;59.03,-10.63,;59.43,-9.13,;58.34,-8.05,;53.14,-8.45,;53.54,-9.93,;51.65,-8.05,;50.56,-9.14,;49.08,-8.74,;47.99,-9.82,;48.39,-11.31,;49.89,-11.7,;50.29,-13.18,;51.77,-13.57,;52.85,-12.47,;52.44,-11.01,;50.97,-10.62,;53.14,-4.73,;53.54,-3.25,;52.46,-2.16,;50.97,-2.56,;50.57,-4.05,;51.66,-5.14,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of NBD-stearate from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468451 (CHEMBL4292072) Show SMILES OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |(58.35,-5.13,;56.86,-4.73,;56.46,-3.24,;55.77,-5.82,;54.23,-5.82,;54.23,-7.36,;55.77,-7.36,;56.86,-8.45,;56.46,-9.94,;57.54,-11.02,;59.03,-10.63,;59.43,-9.13,;58.34,-8.05,;53.14,-8.45,;53.54,-9.93,;51.65,-8.05,;50.56,-9.14,;49.08,-8.74,;47.99,-9.82,;48.39,-11.31,;49.89,-11.7,;50.29,-13.18,;51.77,-13.57,;52.85,-12.47,;52.44,-11.01,;50.97,-10.62,;53.14,-4.73,;53.54,-3.25,;52.46,-2.16,;50.97,-2.56,;50.57,-4.05,;51.66,-5.14,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468433 (CHEMBL4281879 | US20230365488, Compound 1x) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:4.29,5.14,wD:3.2,6.7,(86.26,-4.37,;84.78,-3.97,;84.38,-2.49,;83.69,-5.06,;82.15,-5.06,;82.15,-6.6,;83.69,-6.6,;84.78,-7.69,;84.37,-9.18,;85.46,-10.27,;86.95,-9.87,;87.34,-8.37,;86.25,-7.29,;81.06,-7.69,;81.46,-9.18,;79.57,-7.29,;78.48,-8.38,;77,-7.98,;75.91,-9.07,;76.31,-10.56,;77.81,-10.95,;78.21,-12.42,;79.69,-12.81,;80.76,-11.72,;80.36,-10.25,;78.89,-9.87,;81.06,-3.97,;81.46,-2.49,;80.37,-1.41,;78.88,-1.8,;78.49,-3.3,;79.58,-4.38,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-1 [28-456]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25884 (2-[2-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8....) Show SMILES O=C(OCCOCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:18,44| Show InChI InChI=1S/C44H32N6O5/c1-3-29-15-17-35-33(23-29)39(31-11-7-5-8-12-31)45-25-37-41(47-27-49(35)37)43(51)54-21-19-53-20-22-55-44(52)42-38-26-46-40(32-13-9-6-10-14-32)34-24-30(4-2)16-18-36(34)50(38)28-48-42/h1-2,5-18,23-24,27-28H,19-22,25-26H2	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	460	-33.6	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468441 (CHEMBL4290002) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC1CCCCC1)c1ccccc1 |r,wU:4.24,5.14,wD:3.2,6.7,(55.04,-5.59,;53.55,-5.2,;53.15,-3.71,;52.46,-6.28,;50.92,-6.28,;50.92,-7.82,;52.46,-7.82,;53.55,-8.91,;53.15,-10.4,;54.23,-11.49,;55.72,-11.09,;56.12,-9.6,;55.03,-8.51,;49.83,-8.91,;48.34,-8.51,;50.23,-10.4,;49.14,-11.49,;49.55,-12.97,;48.45,-14.06,;46.96,-13.66,;46.57,-12.17,;47.66,-11.09,;49.83,-5.2,;50.23,-3.71,;49.15,-2.63,;47.66,-3.02,;47.26,-4.52,;48.35,-5.6,)| Show InChI InChI=1S/C24H26O4/c25-23(26)21-19(16-10-4-1-5-11-16)22(20(21)17-12-6-2-7-13-17)24(27)28-18-14-8-3-9-15-18/h1-2,4-7,10-13,18-22H,3,8-9,14-15H2,(H,25,26)/t19-,20-,21-,22-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468459 (CHEMBL4293131) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1 |r,wU:4.25,5.14,wD:3.2,6.7,(13.01,-19.81,;11.53,-19.41,;11.13,-17.93,;10.44,-20.5,;8.9,-20.5,;8.9,-22.04,;10.44,-22.04,;11.53,-23.13,;11.12,-24.62,;12.21,-25.71,;13.7,-25.31,;14.09,-23.81,;13,-22.73,;7.81,-23.13,;6.32,-22.73,;8.21,-24.62,;7.12,-25.71,;5.63,-25.31,;5.24,-23.82,;3.75,-23.42,;2.66,-24.51,;3.07,-26,;4.55,-26.39,;7.81,-19.41,;8.21,-17.93,;7.12,-16.84,;5.63,-17.24,;5.24,-18.74,;6.33,-19.82,)| Show InChI InChI=1S/C25H22O4/c26-24(27)22-20(18-12-6-2-7-13-18)23(21(22)19-14-8-3-9-15-19)25(28)29-16-17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H,26,27)/t20-,21-,22-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468464 (CHEMBL4293939) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl)c1ccccc1 |r,wU:4.27,5.14,wD:3.2,6.7,(78.81,-32.17,;77.33,-31.77,;76.93,-30.28,;76.24,-32.86,;74.7,-32.86,;74.7,-34.4,;76.24,-34.4,;77.33,-35.49,;76.92,-36.98,;78.01,-38.07,;79.5,-37.67,;79.89,-36.17,;78.8,-35.09,;73.61,-35.49,;72.12,-35.09,;74.01,-36.98,;72.92,-38.07,;71.43,-37.66,;70.34,-38.75,;68.86,-38.35,;70.74,-40.24,;69.65,-41.33,;72.24,-40.63,;73.32,-39.54,;74.81,-39.94,;73.61,-31.77,;74.01,-30.29,;72.92,-29.2,;71.43,-29.6,;71.04,-31.1,;72.13,-32.18,)| Show InChI InChI=1S/C24H17Cl3O4/c25-15-11-17(27)18(12-16(15)26)31-24(30)22-19(13-7-3-1-4-8-13)21(23(28)29)20(22)14-9-5-2-6-10-14/h1-12,19-22H,(H,28,29)/t19-,20-,21-,22-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468475 (CHEMBL4279887 | US10968163, Compound 3j) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1O)c1ccccc1 |r,wU:4.32,5.14,wD:3.2,6.7,(59.49,-31.47,;58.01,-31.07,;57.61,-29.58,;56.92,-32.16,;55.38,-32.16,;55.38,-33.7,;56.92,-33.7,;58.01,-34.79,;57.6,-36.28,;58.69,-37.37,;60.18,-36.97,;60.58,-35.47,;59.48,-34.39,;54.29,-34.79,;52.8,-34.39,;54.69,-36.28,;53.6,-37.37,;52.11,-36.96,;51.02,-38.05,;51.42,-39.54,;52.92,-39.93,;54,-38.84,;55.49,-39.24,;56.56,-38.14,;58.05,-38.53,;58.46,-40.02,;57.37,-41.11,;55.89,-40.72,;54.8,-41.81,;54.29,-31.07,;54.69,-29.59,;53.6,-28.5,;52.11,-28.9,;51.72,-30.4,;52.81,-31.48,)| Show InChI InChI=1S/C30H24O5/c31-23-17-9-7-15-21(23)22-16-8-10-18-24(22)35-30(34)28-25(19-11-3-1-4-12-19)27(29(32)33)26(28)20-13-5-2-6-14-20/h1-18,25-28,31H,(H,32,33)/t25-,26-,27-,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein 5 (Homo sapiens (Human))	BDBM50468443 (CHEMBL4287414 | US10968163, Compound 4b | US202303...) Show SMILES COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc2ccccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.37,10.28,(19.81,-24.23,;21.3,-23.82,;21.69,-22.33,;20.6,-21.25,;21,-19.75,;22.48,-19.36,;23.57,-20.44,;23.17,-21.93,;24.26,-23.01,;25.8,-23.01,;25.8,-24.55,;24.26,-24.55,;23.17,-25.64,;21.68,-25.25,;23.57,-27.13,;22.48,-28.22,;20.99,-27.81,;19.91,-28.9,;20.3,-30.39,;21.8,-30.78,;22.2,-32.25,;23.68,-32.65,;24.76,-31.55,;24.35,-30.08,;22.88,-29.7,;26.89,-25.64,;26.48,-27.13,;27.57,-28.22,;29.06,-27.82,;29.46,-26.33,;28.37,-25.24,;28.76,-23.75,;30.25,-23.35,;26.89,-21.93,;28.38,-22.32,;26.49,-20.44,)| Show InChI InChI=1S/C30H26O6/c1-34-22-15-7-5-13-20(22)25-27(29(31)32)26(21-14-6-8-16-23(21)35-2)28(25)30(33)36-24-17-9-11-18-10-3-4-12-19(18)24/h3-17,25-28H,1-2H3,(H,31,32)/t25-,26-,27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, heart (Homo sapiens (Human))	BDBM50468465 (CHEMBL4288603 | US10968163, Compound 3l-A) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,16.17,wD:3.2,6.7,21.24,(26.3,-49.55,;24.81,-49.15,;24.41,-47.67,;23.72,-50.24,;22.18,-50.24,;22.18,-51.78,;23.72,-51.78,;24.81,-52.87,;24.41,-54.36,;25.49,-55.45,;26.98,-55.05,;27.38,-53.55,;26.29,-52.47,;21.09,-52.87,;19.61,-52.47,;21.49,-54.36,;20.4,-55.45,;18.91,-55.05,;17.83,-56.14,;18.22,-57.63,;19.71,-58.03,;20.8,-56.94,;22.29,-57.34,;22.68,-58.83,;24.17,-59.23,;25.26,-58.14,;24.86,-56.65,;23.37,-56.25,;21.09,-49.15,;21.5,-47.67,;20.41,-46.59,;18.92,-46.98,;18.52,-48.48,;19.61,-49.56,)| Show InChI InChI=1S/C30H30O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-9,12-17,23-28H,10-11,18-19H2,(H,31,32)/t23-,24+,25-,26-,27-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2 [29-451]/beta-3 [26-473]/gamma-2 [40-467] (Homo sapiens (Human))	BDBM25880 (5-({12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo...) Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OCCCCCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C Show InChI InChI=1S/C35H30N6O6/c1-5-22-10-12-26-24(16-22)32(42)38(3)18-28-30(36-20-40(26)28)34(44)46-14-8-7-9-15-47-35(45)31-29-19-39(4)33(43)25-17-23(6-2)11-13-27(25)41(29)21-37-31/h1-2,10-13,16-17,20-21H,7-9,14-15,18-19H2,3-4H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	661	-32.8	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468443 (CHEMBL4287414 | US10968163, Compound 4b | US202303...) Show SMILES COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc2ccccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.37,10.28,(19.81,-24.23,;21.3,-23.82,;21.69,-22.33,;20.6,-21.25,;21,-19.75,;22.48,-19.36,;23.57,-20.44,;23.17,-21.93,;24.26,-23.01,;25.8,-23.01,;25.8,-24.55,;24.26,-24.55,;23.17,-25.64,;21.68,-25.25,;23.57,-27.13,;22.48,-28.22,;20.99,-27.81,;19.91,-28.9,;20.3,-30.39,;21.8,-30.78,;22.2,-32.25,;23.68,-32.65,;24.76,-31.55,;24.35,-30.08,;22.88,-29.7,;26.89,-25.64,;26.48,-27.13,;27.57,-28.22,;29.06,-27.82,;29.46,-26.33,;28.37,-25.24,;28.76,-23.75,;30.25,-23.35,;26.89,-21.93,;28.38,-22.32,;26.49,-20.44,)| Show InChI InChI=1S/C30H26O6/c1-34-22-15-7-5-13-20(22)25-27(29(31)32)26(21-14-6-8-16-23(21)35-2)28(25)30(33)36-24-17-9-11-18-10-3-4-12-19(18)24/h3-17,25-28H,1-2H3,(H,31,32)/t25-,26-,27-,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein 5 (Homo sapiens (Human))	BDBM50468477 (CHEMBL4284051) Show SMILES COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,15.16,wD:9.39,10.30,20.23,(56.66,-23.87,;58.15,-23.46,;58.54,-21.98,;57.45,-20.89,;57.85,-19.4,;59.34,-19,;60.42,-20.09,;60.02,-21.57,;61.11,-22.66,;62.65,-22.66,;62.65,-24.2,;61.11,-24.2,;60.02,-25.29,;58.53,-24.89,;60.42,-26.77,;59.33,-27.86,;57.84,-27.46,;56.76,-28.54,;57.15,-30.03,;58.65,-30.42,;59.73,-29.34,;61.22,-29.73,;61.62,-31.22,;63.1,-31.61,;64.19,-30.52,;63.78,-29.03,;62.29,-28.64,;63.74,-25.29,;63.33,-26.77,;64.42,-27.86,;65.91,-27.46,;66.31,-25.97,;65.22,-24.89,;65.61,-23.4,;67.1,-22.99,;63.74,-21.57,;65.23,-21.97,;63.34,-20.08,)| Show InChI InChI=1S/C32H34O6/c1-36-24-17-9-7-15-22(24)27-29(31(33)34)28(23-16-8-10-18-25(23)37-2)30(27)32(35)38-26-19-11-6-14-21(26)20-12-4-3-5-13-20/h3-5,7-10,12-13,15-18,21,26-30H,6,11,14,19H2,1-2H3,(H,33,34)/t21-,26+,27-,28-,29-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, heart (Homo sapiens (Human))	BDBM50468443 (CHEMBL4287414 | US10968163, Compound 4b | US202303...) Show SMILES COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc2ccccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.37,10.28,(19.81,-24.23,;21.3,-23.82,;21.69,-22.33,;20.6,-21.25,;21,-19.75,;22.48,-19.36,;23.57,-20.44,;23.17,-21.93,;24.26,-23.01,;25.8,-23.01,;25.8,-24.55,;24.26,-24.55,;23.17,-25.64,;21.68,-25.25,;23.57,-27.13,;22.48,-28.22,;20.99,-27.81,;19.91,-28.9,;20.3,-30.39,;21.8,-30.78,;22.2,-32.25,;23.68,-32.65,;24.76,-31.55,;24.35,-30.08,;22.88,-29.7,;26.89,-25.64,;26.48,-27.13,;27.57,-28.22,;29.06,-27.82,;29.46,-26.33,;28.37,-25.24,;28.76,-23.75,;30.25,-23.35,;26.89,-21.93,;28.38,-22.32,;26.49,-20.44,)| Show InChI InChI=1S/C30H26O6/c1-34-22-15-7-5-13-20(22)25-27(29(31)32)26(21-14-6-8-16-23(21)35-2)28(25)30(33)36-24-17-9-11-18-10-3-4-12-19(18)24/h3-17,25-28H,1-2H3,(H,31,32)/t25-,26-,27-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, heart (Homo sapiens (Human))	BDBM50468462 (CHEMBL4287117 | US10968163, Compound 3g | US202303...) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(10.35,-31.48,;8.87,-31.08,;8.47,-29.59,;7.78,-32.17,;6.24,-32.17,;6.24,-33.71,;7.78,-33.71,;8.87,-34.8,;8.46,-36.29,;9.55,-37.37,;11.04,-36.98,;11.44,-35.48,;10.34,-34.4,;5.15,-34.8,;3.66,-34.4,;5.55,-36.29,;4.46,-37.37,;2.97,-36.97,;1.88,-38.06,;2.28,-39.55,;3.78,-39.94,;4.86,-38.85,;6.35,-39.24,;6.75,-40.73,;8.23,-41.12,;9.32,-40.03,;8.91,-38.54,;7.42,-38.15,;5.15,-31.08,;5.55,-29.6,;4.46,-28.51,;2.97,-28.91,;2.58,-30.41,;3.67,-31.49,)| Show InChI InChI=1S/C30H24O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r| Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain using SNAP-25 as substrate by LC/MS analysis				Bioorg Med Chem 24: 4875-4889 (2016) Article DOI: 10.1016/j.bmc.2016.07.031 BindingDB Entry DOI: 10.7270/Q2JH3QPJ
					More data for this Ligand-Target Pair
Fatty acid-binding protein 5 (Homo sapiens (Human))	BDBM50468471 (CHEMBL4289745) Show SMILES OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:3.2,4.29,wD:6.7,5.14,(72.23,-4.49,;70.74,-4.09,;70.35,-2.6,;69.65,-5.18,;69.65,-6.72,;68.11,-6.72,;68.11,-5.18,;67.03,-4.09,;67.43,-2.61,;66.34,-1.52,;64.85,-1.92,;64.46,-3.42,;65.55,-4.5,;67.03,-7.81,;67.42,-9.3,;65.54,-7.41,;64.45,-8.5,;62.97,-8.1,;61.88,-9.19,;62.28,-10.68,;63.78,-11.07,;64.18,-12.54,;65.65,-12.93,;66.73,-11.84,;66.33,-10.37,;64.85,-9.98,;70.74,-7.81,;70.34,-9.3,;71.43,-10.39,;72.92,-9.99,;73.31,-8.49,;72.22,-7.41,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468436 (CHEMBL4295043 | US10968163, Compound 3h) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(29.04,-31.59,;27.56,-31.19,;27.16,-29.7,;26.47,-32.28,;24.93,-32.28,;24.93,-33.82,;26.47,-33.82,;27.56,-34.91,;27.15,-36.39,;28.24,-37.48,;29.73,-37.08,;30.12,-35.59,;29.03,-34.51,;23.84,-34.91,;22.35,-34.51,;24.24,-36.39,;23.15,-37.48,;23.55,-38.96,;22.47,-40.05,;20.97,-39.65,;20.57,-38.16,;21.66,-37.08,;19.09,-37.77,;18.7,-36.28,;17.21,-35.88,;16.12,-36.97,;16.52,-38.46,;18.01,-38.86,;23.84,-31.19,;24.24,-29.71,;23.15,-28.62,;21.66,-29.02,;21.27,-30.51,;22.36,-31.6,)| Show InChI InChI=1S/C30H24O4/c31-29(32)27-25(21-13-6-2-7-14-21)28(26(27)22-15-8-3-9-16-22)30(33)34-24-18-10-17-23(19-24)20-11-4-1-5-12-20/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein 5 (Homo sapiens (Human))	BDBM50468462 (CHEMBL4287117 | US10968163, Compound 3g | US202303...) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(10.35,-31.48,;8.87,-31.08,;8.47,-29.59,;7.78,-32.17,;6.24,-32.17,;6.24,-33.71,;7.78,-33.71,;8.87,-34.8,;8.46,-36.29,;9.55,-37.37,;11.04,-36.98,;11.44,-35.48,;10.34,-34.4,;5.15,-34.8,;3.66,-34.4,;5.55,-36.29,;4.46,-37.37,;2.97,-36.97,;1.88,-38.06,;2.28,-39.55,;3.78,-39.94,;4.86,-38.85,;6.35,-39.24,;6.75,-40.73,;8.23,-41.12,;9.32,-40.03,;8.91,-38.54,;7.42,-38.15,;5.15,-31.08,;5.55,-29.6,;4.46,-28.51,;2.97,-28.91,;2.58,-30.41,;3.67,-31.49,)| Show InChI InChI=1S/C30H24O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468461 (CHEMBL4291624) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)C#C)c1ccccc1 |r,wU:4.26,5.14,wD:3.2,6.7,(88.13,-19.87,;86.64,-19.48,;86.24,-17.99,;85.55,-20.56,;84.01,-20.56,;84.01,-22.1,;85.55,-22.1,;86.64,-23.19,;86.24,-24.68,;87.33,-25.77,;88.82,-25.37,;89.21,-23.87,;88.12,-22.79,;82.93,-23.19,;81.44,-22.79,;83.32,-24.68,;82.24,-25.77,;80.75,-25.36,;79.66,-26.45,;80.06,-27.94,;81.56,-28.34,;82.64,-27.25,;81.96,-29.82,;82.36,-31.31,;82.93,-19.48,;83.33,-17.99,;82.24,-16.91,;80.75,-17.3,;80.36,-18.8,;81.45,-19.88,)| Show InChI InChI=1S/C26H20O4/c1-2-17-10-9-15-20(16-17)30-26(29)24-21(18-11-5-3-6-12-18)23(25(27)28)22(24)19-13-7-4-8-14-19/h1,3-16,21-24H,(H,27,28)/t21-,22-,23-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair
Fatty acid-binding protein 5 (Homo sapiens (Human))	BDBM50468433 (CHEMBL4281879 | US20230365488, Compound 1x) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:4.29,5.14,wD:3.2,6.7,(86.26,-4.37,;84.78,-3.97,;84.38,-2.49,;83.69,-5.06,;82.15,-5.06,;82.15,-6.6,;83.69,-6.6,;84.78,-7.69,;84.37,-9.18,;85.46,-10.27,;86.95,-9.87,;87.34,-8.37,;86.25,-7.29,;81.06,-7.69,;81.46,-9.18,;79.57,-7.29,;78.48,-8.38,;77,-7.98,;75.91,-9.07,;76.31,-10.56,;77.81,-10.95,;78.21,-12.42,;79.69,-12.81,;80.76,-11.72,;80.36,-10.25,;78.89,-9.87,;81.06,-3.97,;81.46,-2.49,;80.37,-1.41,;78.88,-1.8,;78.49,-3.3,;79.58,-4.38,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay				Eur J Med Chem 154: 233-252 (2018) Article DOI: 10.1016/j.ejmech.2018.04.050 BindingDB Entry DOI: 10.7270/Q2ZK5KC1
					More data for this Ligand-Target Pair				3D Structure (crystal)

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