Compile Data Set for Download or QSAR

Found 23897 hits with Last Name = 'lu' and Initial = 'g'   

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
Adenosine deaminase (Bos taurus (bovine))	BDBM22925 ((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17| Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Camerino Curated by ChEMBL					Assay Description Compound was tested for the inhibition of adenosine deaminase from calf intestine; Range of 0.01-0.001 nM				J Med Chem 37: 201-5 (1994) BindingDB Entry DOI: 10.7270/Q2KD1ZHQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147818 ((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50147824 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1105 ((4R,5R,6R)-Tetrahydro-1,3-bis[(3-(N-hydroxycarboxi...) Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@@H](Cc3ccc(F)c(F)c3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 |r| Show InChI InChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50343133 (1-(3-(2-(furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e][1...) Show SMILES Cn1cc2c(n1)nc(NC(=O)N[n+]1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C17H13N9O2/c1-24-10-11-13(21-24)19-16(20-17(27)23-25-7-3-2-4-8-25)26-15(11)18-14(22-26)12-6-5-9-28-12/h2-10H,1H3,(H-,19,20,21,23,27)/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A3 receptor				Bioorg Med Chem Lett 21: 2898-905 (2011) Article DOI: 10.1016/j.bmcl.2011.03.073 BindingDB Entry DOI: 10.7270/Q2VH5P5Z
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50404011 (CHEMBL36900) Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@@H](Cc3ccc(F)c(F)c3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 Show InChI InChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company					Assay Description Inhibition constant of HIV protease inhibitors				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM177 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(CN=O)c2)C(=O)N(Cc2cccc(CN=O)c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,31-34,40-41H,19-24H2/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50117108 (4-[3-(2-Furan-2-yl-8-methyl-8H-pyrazolo[4,3-e][1,2...) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1cc[nH+]cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C17H13N9O2/c1-25-9-11-13(23-25)21-16(22-17(27)19-10-4-6-18-7-5-10)26-15(11)20-14(24-26)12-3-2-8-28-12/h2-9H,1H3,(H2,18,19,21,22,23,27)/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-MRE 3008-F20 from Human Adenosine A3 receptor expressed in HEK-293 cells				J Med Chem 45: 3579-82 (2002) BindingDB Entry DOI: 10.7270/Q2SN08B3
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM162 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...) Show SMILES ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 Show InChI InChI=1S/C35H38N6O5/c36-33(38-45)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)44)22-26-14-8-16-28(18-26)34(37)39-46/h1-18,29-32,42-43,45-46H,19-22H2,(H2,36,38)(H2,37,39)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50184069 (CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...) Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells				ACS Med Chem Lett 3: 337-341 (2012) Article DOI: 10.1021/ml300021s BindingDB Entry DOI: 10.7270/Q26D5V2R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3cccc(F)c3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-31(23)26)20-30(33(45)42-14-8-27(9-15-42)41-12-3-2-4-13-41)38-34(46)43-16-10-28(11-17-43)44-22-25-6-5-7-29(36)32(25)39-35(44)47/h5-7,18-19,21,27-28,30H,2-4,8-17,20,22H2,1H3,(H,37,40)(H,38,46)(H,39,47)/t30-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting				Bioorg Med Chem Lett 22: 2917-21 (2012) Article DOI: 10.1016/j.bmcl.2012.02.065 BindingDB Entry DOI: 10.7270/Q2FQ9XN0
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147793 (CHEMBL323583 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H18ClF2N9O3/c22-15-4-5-16(32-13-28-29-30-32)14(9-15)10-26-18(34)11-31-8-6-25-19(20(31)35)27-12-21(23,24)17-3-1-2-7-33(17)36/h1-9,13H,10-12H2,(H,25,27)(H,26,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM160 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM160 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0140	-64.4	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50576175 (CHEMBL4859941) Show SMILES CCn1c2c3CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N4CCC(CC4)N4CCc5ccccc5NC4=O)Cc3cc(Cl)c2[nH]c1=O |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128077 BindingDB Entry DOI: 10.7270/Q23N276F
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50117108 (4-[3-(2-Furan-2-yl-8-methyl-8H-pyrazolo[4,3-e][1,2...) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1cc[nH+]cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C17H13N9O2/c1-25-9-11-13(23-25)21-16(22-17(27)19-10-4-6-18-7-5-10)26-15(11)20-14(24-26)12-3-2-8-28-12/h2-9H,1H3,(H2,18,19,21,22,23,27)/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Trieste Curated by ChEMBL					Assay Description Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells				J Med Chem 49: 1720-9 (2006) Article DOI: 10.1021/jm051147+ BindingDB Entry DOI: 10.7270/Q26974CT
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50576173 (CHEMBL4848032) Show SMILES Cn1c2c3CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N4CCC(CC4)N4CCc5ccccc5NC4=O)Cc3cc(Cl)c2[nH]c1=O |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128077 BindingDB Entry DOI: 10.7270/Q23N276F
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065080 (3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(1H-...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C38H36N6O4S/c45-34-32(20-25-8-3-1-4-9-25)43(23-27-12-7-13-29(18-27)36(47)41-37-39-16-17-49-37)38(48)44(24-28-14-15-31-30(19-28)22-40-42-31)33(35(34)46)21-26-10-5-2-6-11-26/h1-19,22,32-35,45-46H,20-21,23-24H2,(H,40,42)(H,39,41,47)/t32-,33-,34+,35+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065075 ((4R,5S,6S,7R)-1-{3-[(1H-Benzoimidazol-2-ylmethyl)-...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(NCc3nc4ccccc4[nH]3)c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C42H41N7O3/c50-40-37(22-28-10-3-1-4-11-28)48(26-30-14-9-15-33(21-30)43-25-39-45-35-16-7-8-17-36(35)46-39)42(52)49(27-31-18-19-34-32(20-31)24-44-47-34)38(41(40)51)23-29-12-5-2-6-13-29/h1-21,24,37-38,40-41,43,50-51H,22-23,25-27H2,(H,44,47)(H,45,46)/t37-,38-,40+,41+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM161 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	-63.8	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065086 (5-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(1H-...) Show SMILES NC(=O)c1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)ccc1F Show InChI InChI=1S/C35H34FN5O4/c36-28-13-11-25(16-27(28)34(37)44)21-41-31(18-23-9-5-2-6-10-23)33(43)32(42)30(17-22-7-3-1-4-8-22)40(35(41)45)20-24-12-14-29-26(15-24)19-38-39-29/h1-16,19,30-33,42-43H,17-18,20-21H2,(H2,37,44)(H,38,39)/t30-,31-,32+,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM178 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES CC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)N=O)C2=O)c1 Show InChI InChI=1S/C37H40N4O5/c1-25(38-45)31-17-9-15-29(19-31)23-40-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)41(37(40)44)24-30-16-10-18-32(20-30)26(2)39-46/h3-20,25-26,33-36,42-43H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	-63.8	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1081 ((4R,5R,6R)-Tetrahydro-1,3-bis[(3-benzamide oxime)m...) Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 |r| Show InChI InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0180	-63.8	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 40: 1707-9 (1997) Article DOI: 10.1021/jm970081i BindingDB Entry DOI: 10.7270/Q2CR5RHB
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065078 ((4R,5S,6S,7R)-1-(3-Amino-4-fluoro-benzyl)-4,7-dibe...) Show SMILES Nc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)ccc1F Show InChI InChI=1S/C34H34FN5O3/c35-27-13-11-25(16-28(27)36)21-40-31(18-23-9-5-2-6-10-23)33(42)32(41)30(17-22-7-3-1-4-8-22)39(34(40)43)20-24-12-14-29-26(15-24)19-37-38-29/h1-16,19,30-33,41-42H,17-18,20-21,36H2,(H,37,38)/t30-,31-,32+,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4 (Rattus norvegicus (Rat))	BDBM50216315 ((1R,4R)-2-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[...) Show SMILES Clc1ccc(cn1)N1CC2CC1CN2 |TLB:4:7:10:12.13| Show InChI InChI=1S/C10H12ClN3/c11-10-2-1-8(4-13-10)14-6-7-3-9(14)5-12-7/h1-2,4,7,9,12H,3,5-6H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Sassari Curated by ChEMBL					Assay Description Displacement of [3H]cytosine form alpha4beta2 nAChR in rat striatum				Bioorg Med Chem Lett 18: 6147-50 (2008) Article DOI: 10.1016/j.bmcl.2008.10.002 BindingDB Entry DOI: 10.7270/Q29G5MPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM161 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147788 (CHEMBL103874 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065089 ((4R,5R,6R)-Tetrahydro-1,3-bis[(3-benzamide oxime)-...) Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 Show InChI InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50576172 (CHEMBL4848486) Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)N3CCc4ccccc4NC3=O)C1=O)cc(Cl)c1[nH]c(=O)[nH]c21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128077 BindingDB Entry DOI: 10.7270/Q23N276F
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM155 (CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.0200	-63.5	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50576174 (CHEMBL4857649) Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)N3CCc4ccccc4NC3=O)C1=O)cc(Cl)c1[nH]c(=O)n(CC(F)(F)F)c21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128077 BindingDB Entry DOI: 10.7270/Q23N276F
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1150 ((4R,5R,6R)-Tetrahydro-1-(3-aminophenyl-methyl)-3-[...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 |r| Show InChI InChI=1S/C34H37N5O3/c35-29-16-8-14-27(20-29)23-39-31(21-25-11-5-2-6-12-25)32(40)30(18-17-24-9-3-1-4-10-24)38(34(39)41)22-26-13-7-15-28(19-26)33(36)37-42/h1-16,19-20,30-32,40,42H,17-18,21-23,35H2,(H2,36,37)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1150 ((4R,5R,6R)-Tetrahydro-1-(3-aminophenyl-methyl)-3-[...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 |r| Show InChI InChI=1S/C34H37N5O3/c35-29-16-8-14-27(20-29)23-39-31(21-25-11-5-2-6-12-25)32(40)30(18-17-24-9-3-1-4-10-24)38(34(39)41)22-26-13-7-15-28(19-26)33(36)37-42/h1-16,19-20,30-32,40,42H,17-18,21-23,35H2,(H2,36,37)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company					Assay Description Inhibition constant of HIV protease inhibitors				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50404007 (CHEMBL116517) Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)cc3)[C@@H](O)[C@@H](Cc3ccc(F)cc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 Show InChI InChI=1S/C35H36F2N6O4/c36-28-12-7-22(8-13-28)11-16-30-32(44)31(19-23-9-14-29(37)15-10-23)43(21-25-4-2-6-27(18-25)34(39)41-47)35(45)42(30)20-24-3-1-5-26(17-24)33(38)40-46/h1-10,12-15,17-18,30-32,44,46-47H,11,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company					Assay Description Inhibition constant of HIV protease inhibitors				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065089 ((4R,5R,6R)-Tetrahydro-1,3-bis[(3-benzamide oxime)-...) Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 Show InChI InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company					Assay Description Inhibition constant of HIV protease inhibitors				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM164 ((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis(1H-indazol-5...) Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O2/c42-34-32(16-13-24-7-3-1-4-8-24)40(22-26-11-14-30-28(17-26)20-36-38-30)35(43)41(33(34)19-25-9-5-2-6-10-25)23-27-12-15-31-29(18-27)21-37-39-31/h1-12,14-15,17-18,20-21,32-34,42H,13,16,19,22-23H2,(H,36,38)(H,37,39)/t32-,33-,34-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company					Assay Description Inhibition constant of HIV protease inhibitors				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1104 ((4R,5R,6R)-Tetrahydro-1,3-bis[(3-(N-hydroxycarboxi...) Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)cc3)[C@@H](O)[C@@H](Cc3ccc(F)cc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 |r| Show InChI InChI=1S/C35H36F2N6O4/c36-28-12-7-22(8-13-28)11-16-30-32(44)31(19-23-9-14-29(37)15-10-23)43(21-25-4-2-6-27(18-25)34(39)41-47)35(45)42(30)20-24-3-1-5-26(17-24)33(38)40-46/h1-10,12-15,17-18,30-32,44,46-47H,11,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0200	-63.5	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065087 ((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(=O)Cn2ccnn2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C38H37N7O4/c46-35(25-43-17-16-39-42-43)30-13-7-12-28(18-30)23-44-33(20-26-8-3-1-4-9-26)36(47)37(48)34(21-27-10-5-2-6-11-27)45(38(44)49)24-29-14-15-32-31(19-29)22-40-41-32/h1-19,22,33-34,36-37,47-48H,20-21,23-25H2,(H,40,41)/t33-,34-,36+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065071 ((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(=O)Cn2cncn2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C38H37N7O4/c46-35(23-43-25-39-24-41-43)30-13-7-12-28(16-30)21-44-33(18-26-8-3-1-4-9-26)36(47)37(48)34(19-27-10-5-2-6-11-27)45(38(44)49)22-29-14-15-32-31(17-29)20-40-42-32/h1-17,20,24-25,33-34,36-37,47-48H,18-19,21-23H2,(H,40,42)/t33-,34-,36+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM164 ((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis(1H-indazol-5...) Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O2/c42-34-32(16-13-24-7-3-1-4-8-24)40(22-26-11-14-30-28(17-26)20-36-38-30)35(43)41(33(34)19-25-9-5-2-6-10-25)23-27-12-15-31-29(18-27)21-37-39-31/h1-12,14-15,17-18,20-21,32-34,42H,13,16,19,22-23H2,(H,36,38)(H,37,39)/t32-,33-,34-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0230	-63.2	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4 (Rattus norvegicus (Rat))	BDBM50275878 (3-(6-chloropyridin-3-yl)-3,6-diazabicyclo[3.1.1]he...) Show SMILES Clc1ccc(cn1)N1CC2CC(C1)N2 |TLB:4:7:13:10| Show InChI InChI=1S/C10H12ClN3/c11-10-2-1-9(4-12-10)14-5-7-3-8(6-14)13-7/h1-2,4,7-8,13H,3,5-6H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Sassari Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex				Bioorg Med Chem Lett 18: 6147-50 (2008) Article DOI: 10.1016/j.bmcl.2008.10.002 BindingDB Entry DOI: 10.7270/Q29G5MPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM164 ((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis(1H-indazol-5...) Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O2/c42-34-32(16-13-24-7-3-1-4-8-24)40(22-26-11-14-30-28(17-26)20-36-38-30)35(43)41(33(34)19-25-9-5-2-6-10-25)23-27-12-15-31-29(18-27)21-37-39-31/h1-12,14-15,17-18,20-21,32-34,42H,13,16,19,22-23H2,(H,36,38)(H,37,39)/t32-,33-,34-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM155 (CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.0240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065060 ((4R,5S,6S,7R)-1-[4-Amino-3-(2H-pyrazol-3-yl)-benzy...) Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-c1cc[nH]n1 Show InChI InChI=1S/C37H37N7O3/c38-30-13-11-27(18-29(30)32-15-16-39-42-32)23-44-34(20-25-9-5-2-6-10-25)36(46)35(45)33(19-24-7-3-1-4-8-24)43(37(44)47)22-26-12-14-31-28(17-26)21-40-41-31/h1-18,21,33-36,45-46H,19-20,22-23,38H2,(H,39,42)(H,40,41)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50576177 (CHEMBL4875327) Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C1=O)cc(Cl)c1[nH]c(=O)n(CC(F)(F)F)c21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128077 BindingDB Entry DOI: 10.7270/Q23N276F
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50400098 (CHEMBL2178422) Show SMILES N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F |r| Show InChI InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells after 2 hrs by gamma scintillation counter analysis				J Med Chem 55: 10644-51 (2012) Article DOI: 10.1021/jm3013147 BindingDB Entry DOI: 10.7270/Q2M046M8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065079 ((4R,5S,6S,7R)-4,7-Dibenzyl-1-(4-fluoro-3-methylami...) Show SMILES CNc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)ccc1F Show InChI InChI=1S/C35H36FN5O3/c1-37-30-17-26(12-14-28(30)36)22-41-32(19-24-10-6-3-7-11-24)34(43)33(42)31(18-23-8-4-2-5-9-23)40(35(41)44)21-25-13-15-29-27(16-25)20-38-39-29/h2-17,20,31-34,37,42-43H,18-19,21-22H2,1H3,(H,38,39)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM182 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company					Assay Description Inhibition constant of HIV protease inhibitors				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM182 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0270	-62.8	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM154 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dupont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW
					More data for this Ligand-Target Pair				3D Structure (crystal)

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