Compile Data Set for Download or QSAR

Found 2069 hits with Last Name = 'fan' and Initial = 'd'   

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
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50288587 (2-(4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-ylc...) Show SMILES Nc1c2CCOc2c(cc1Cl)C(=O)N[C@@H]1CN2CCC1CC2 |wU:14.15,(8.93,-10.5,;8.98,-8.96,;10.32,-8.27,;11.77,-8.8,;12.73,-7.59,;11.87,-6.32,;10.39,-6.73,;9.09,-5.92,;7.74,-6.61,;7.68,-8.16,;6.34,-8.93,;9.16,-4.38,;7.86,-3.56,;10.52,-3.65,;10.57,-2.13,;11.94,-1.42,;12.01,.11,;10.73,-.78,;10.09,-.14,;9.28,-1.32,;9.34,.22,;10.71,.95,)| Show InChI InChI=1S/C16H20ClN3O2/c17-12-7-11(15-10(14(12)18)3-6-22-15)16(21)19-13-8-20-4-1-9(13)2-5-20/h7,9,13H,1-6,8,18H2,(H,19,21)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [3H]BRL-43694 displacement.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50056419 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)| Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50288595 (4-Amino-5-chloro-2,3-dihydro-benzofuran-7-carboxyl...) Show SMILES CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3CCOc23)CC1 Show InChI InChI=1S/C19H27ClN2O3/c1-2-3-7-22-8-4-13(5-9-22)12-25-19(23)15-11-16(20)17(21)14-6-10-24-18(14)15/h11,13H,2-10,12,21H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50288590 (4-Amino-5-chloro-2,3-dihydro-benzofuran-7-carboxyl...) Show SMILES Nc1c2CCOc2c(cc1Cl)C(=O)O[C@@H]1CN2CCC1CC2 |wU:14.15,(8.93,-10.5,;8.98,-8.96,;10.32,-8.27,;11.77,-8.8,;12.73,-7.59,;11.87,-6.32,;10.39,-6.73,;9.09,-5.92,;7.74,-6.61,;7.68,-8.16,;6.34,-8.93,;9.16,-4.38,;7.86,-3.56,;10.52,-3.65,;10.57,-2.13,;11.94,-1.42,;12.01,.11,;10.73,-.78,;10.09,-.14,;9.28,-1.32,;9.34,.22,;10.71,.95,)| Show InChI InChI=1S/C16H19ClN2O3/c17-12-7-11(15-10(14(12)18)3-6-21-15)16(20)22-13-8-19-4-1-9(13)2-5-19/h7,9,13H,1-6,8,18H2/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [3H]BRL-43694 displacement.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum				J Med Chem 35: 552-8 (1992) BindingDB Entry DOI: 10.7270/Q2PR7WMW
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50001885 ((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...) Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12 Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description The binding affinity was measured on 5-hydroxytryptamine 2 receptor in rat brain tissue				J Med Chem 35: 552-8 (1992) BindingDB Entry DOI: 10.7270/Q2PR7WMW
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50479471 (CHEMBL491019 | MK-1107) Show SMILES Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Co. Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay				J Med Chem 54: 7920-33 (2011) Article DOI: 10.1021/jm2010173 BindingDB Entry DOI: 10.7270/Q2W66PMC
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50001775 ((ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methyle...) Show SMILES [#6]-c1nc2sccn2c(=O)c1-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description The compound was tested for its binding affinity towards 5-hydroxytryptamine 2 receptor by displacing [3H]ketanserin radioligand in rat cerebral cort...				J Med Chem 35: 552-8 (1992) BindingDB Entry DOI: 10.7270/Q2PR7WMW
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484039 (CHEMBL1800087) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccco3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C21H13Cl2N3O3/c22-14-6-13(11-24)7-17(8-14)29-21-10-16(3-4-18(21)23)28-12-15-9-19(26-25-15)20-2-1-5-27-20/h1-10H,12H2,(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484029 (CHEMBL1801258) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccc(cc1)-c1nnn[nH]1 Show InChI InChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM2483 ((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...) Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50479470 (CHEMBL489586 | MK-4965) Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Co. Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay				J Med Chem 54: 7920-33 (2011) Article DOI: 10.1021/jm2010173 BindingDB Entry DOI: 10.7270/Q2W66PMC
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50479470 (CHEMBL489586 | MK-4965) Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labs. Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 21: 7344-50 (2011) Article DOI: 10.1016/j.bmcl.2011.10.027 BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM2483 ((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...) Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Histamine receptor H3 (Macaca mulatta (Rhesus macaque))	BDBM50443217 (CHEMBL3087669) Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2c(C)noc2C)c(C)c1 |r| Show InChI InChI=1S/C22H30N4O2/c1-14-12-18(25-11-9-19(13-25)26-10-5-6-15(26)2)7-8-20(14)23-22(27)21-16(3)24-28-17(21)4/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3,(H,23,27)/t15-,19-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...				Bioorg Med Chem Lett 23: 6269-73 (2013) Article DOI: 10.1016/j.bmcl.2013.09.081 BindingDB Entry DOI: 10.7270/Q27D2WK2
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484030 (CHEMBL1801256) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccccn1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-14-7-13(11-26)8-16(9-14)31-20-10-15(4-5-17(20)24)30-12-19-21(25)22(29-28-19)18-3-1-2-6-27-18/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484635 (CHEMBL1939500) Show SMILES Clc1cc(Oc2c(Cl)ccc3n(Cc4n[nH]c5ncccc45)nnc23)cc(c1)C#N Show InChI InChI=1S/C20H11Cl2N7O/c21-12-6-11(9-23)7-13(8-12)30-19-15(22)3-4-17-18(19)26-28-29(17)10-16-14-2-1-5-24-20(14)27-25-16/h1-8H,10H2,(H,24,25,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Co. Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay				J Med Chem 54: 7920-33 (2011) Article DOI: 10.1021/jm2010173 BindingDB Entry DOI: 10.7270/Q2W66PMC
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50001876 (1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl...) Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1 Show InChI InChI=1S/C26H38N4O2/c1-21(2)32-25-10-7-6-9-24(25)29-17-15-28(16-18-29)19-22-12-13-23(27(22)3)20-30-14-8-4-5-11-26(30)31/h6-7,9-10,12-13,21H,4-5,8,11,14-20H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum				J Med Chem 35: 552-8 (1992) BindingDB Entry DOI: 10.7270/Q2PR7WMW
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484496 (CHEMBL1928648) Show SMILES Clc1cc(Oc2cc(Cc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C20H12Cl2N4O/c21-14-6-13(11-23)7-15(10-14)27-19-9-12(3-4-17(19)22)8-18-16-2-1-5-24-20(16)26-25-18/h1-7,9-10H,8H2,(H,24,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labs. Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 21: 7344-50 (2011) Article DOI: 10.1016/j.bmcl.2011.10.027 BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484045 (CHEMBL1801257) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccncc1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-15-7-13(11-26)8-17(9-15)31-20-10-16(1-2-18(20)24)30-12-19-21(25)22(29-28-19)14-3-5-27-6-4-14/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484045 (CHEMBL1801257) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccncc1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-15-7-13(11-26)8-17(9-15)31-20-10-16(1-2-18(20)24)30-12-19-21(25)22(29-28-19)14-3-5-27-6-4-14/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484030 (CHEMBL1801256) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccccn1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-14-7-13(11-26)8-16(9-14)31-20-10-15(4-5-17(20)24)30-12-19-21(25)22(29-28-19)18-3-1-2-6-27-18/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484632 (Mk-6186 | Mk6186) Show SMILES Clc1cc(Oc2c(Cl)ccc3n(Cc4n[nH]c5ncccc45)ncc23)cc(c1)C#N Show InChI InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Co. Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay				J Med Chem 54: 7920-33 (2011) Article DOI: 10.1021/jm2010173 BindingDB Entry DOI: 10.7270/Q2W66PMC
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484029 (CHEMBL1801258) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccc(cc1)-c1nnn[nH]1 Show InChI InChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484030 (CHEMBL1801256) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccccn1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-14-7-13(11-26)8-16(9-14)31-20-10-15(4-5-17(20)24)30-12-19-21(25)22(29-28-19)18-3-1-2-6-27-18/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50001855 (1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl...) Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1 Show InChI InChI=1S/C27H40N4O2/c1-22(2)33-26-11-8-7-10-25(26)30-18-16-29(17-19-30)20-23-13-14-24(28(23)3)21-31-15-9-5-4-6-12-27(31)32/h7-8,10-11,13-14,22H,4-6,9,12,15-21H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum				J Med Chem 35: 552-8 (1992) BindingDB Entry DOI: 10.7270/Q2PR7WMW
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484031 (CHEMBL1801255) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccc(cc3)C#N)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C24H14Cl2N4O2/c25-18-7-16(13-28)8-21(9-18)32-24-11-20(5-6-22(24)26)31-14-19-10-23(30-29-19)17-3-1-15(12-27)2-4-17/h1-11H,14H2,(H,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484040 (CHEMBL1801228) Show SMILES Cn1cc(cn1)-c1cc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]1 Show InChI InChI=1S/C21H15Cl2N5O2/c1-28-11-14(10-25-28)20-7-16(26-27-20)12-29-17-2-3-19(23)21(8-17)30-18-5-13(9-24)4-15(22)6-18/h2-8,10-11H,12H2,1H3,(H,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50001888 ((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...) Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity determined in radioreceptor binding assay by using [3H]ketanserin radioligand against 5-hydroxytryptamine 2 receptor				J Med Chem 35: 552-8 (1992) BindingDB Entry DOI: 10.7270/Q2PR7WMW
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484032 (CHEMBL1801231) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccncc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C22H14Cl2N4O2/c23-16-7-14(12-25)8-19(9-16)30-22-11-18(1-2-20(22)24)29-13-17-10-21(28-27-17)15-3-5-26-6-4-15/h1-11H,13H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484029 (CHEMBL1801258) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccc(cc1)-c1nnn[nH]1 Show InChI InChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484045 (CHEMBL1801257) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccncc1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-15-7-13(11-26)8-17(9-15)31-20-10-16(1-2-18(20)24)30-12-19-21(25)22(29-28-19)14-3-5-27-6-4-14/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50001869 (1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl...) Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1 Show InChI InChI=1S/C25H36N4O2/c1-20(2)31-24-9-5-4-8-23(24)28-16-14-27(15-17-28)18-21-11-12-22(26(21)3)19-29-13-7-6-10-25(29)30/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum				J Med Chem 35: 552-8 (1992) BindingDB Entry DOI: 10.7270/Q2PR7WMW
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM50443217 (CHEMBL3087669) Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2c(C)noc2C)c(C)c1 |r| Show InChI InChI=1S/C22H30N4O2/c1-14-12-18(25-11-9-19(13-25)26-10-5-6-15(26)2)7-8-20(14)23-22(27)21-16(3)24-28-17(21)4/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3,(H,23,27)/t15-,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Curated by ChEMBL					Assay Description Displacement of [3H]-methylhistamine from rat histamine H3 receptor (445 amino acid residues) transfected in human 293 cells after 1 hr by scintillat...				Bioorg Med Chem Lett 23: 6269-73 (2013) Article DOI: 10.1016/j.bmcl.2013.09.081 BindingDB Entry DOI: 10.7270/Q27D2WK2
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484022 (CHEMBL1801223) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccccc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C23H15Cl2N3O2/c24-17-8-15(13-26)9-20(10-17)30-23-12-19(6-7-21(23)25)29-14-18-11-22(28-27-18)16-4-2-1-3-5-16/h1-12H,14H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50288597 (4-Amino-5-chloro-2,3-dihydro-benzofuran-7-carboxyl...) Show SMILES Nc1c2CCOc2c(cc1Cl)C(=O)OCCN1CCCCC1 Show InChI InChI=1S/C16H21ClN2O3/c17-13-10-12(15-11(14(13)18)4-8-21-15)16(20)22-9-7-19-5-2-1-3-6-19/h10H,1-9,18H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	0.940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484629 (CHEMBL1939503) Show SMILES Nc1ccc2c(Cn3nnc4c(Oc5cc(Cl)cc(c5)C#N)c(Cl)ccc34)n[nH]c2n1 Show InChI InChI=1S/C20H12Cl2N8O/c21-11-5-10(8-23)6-12(7-11)31-19-14(22)2-3-16-18(19)27-29-30(16)9-15-13-1-4-17(24)25-20(13)28-26-15/h1-7H,9H2,(H3,24,25,26,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Co. Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay				J Med Chem 54: 7920-33 (2011) Article DOI: 10.1021/jm2010173 BindingDB Entry DOI: 10.7270/Q2W66PMC
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50161758 (2-(5-chloro-2,3-dihydrobenzo[b]furan-7-ylcarboxami...) Show SMILES Clc1cc2CCOc2c(c1)C(=O)N[C@H]1CN2CCC1CC2 |wD:13.14,(6.37,-10.17,;7.7,-9.41,;9.02,-10.21,;10.37,-9.5,;11.82,-10.05,;12.78,-8.84,;11.91,-7.55,;10.43,-7.97,;9.14,-7.15,;7.77,-7.86,;9.21,-5.61,;7.89,-4.79,;10.56,-4.88,;10.62,-3.34,;12,-2.64,;12.07,-1.08,;10.76,-.26,;9.37,-.98,;9.31,-2.54,;10.14,-1.35,;10.78,-1.99,)| Show InChI InChI=1S/C16H19ClN2O2/c17-12-7-11-3-6-21-15(11)13(8-12)16(20)18-14-9-19-4-1-10(14)2-5-19/h7-8,10,14H,1-6,9H2,(H,18,20)/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50288581 (2-(4-amino-2,3-dihydrobenzo[b]furan-7-ylcarboxamid...) Show SMILES Nc1ccc(C(=O)N[C@@H]2CN3CCC2CC3)c2OCCc12 |wU:8.7,(8.1,-10.51,;8.16,-8.97,;6.86,-8.17,;6.92,-6.62,;8.26,-5.93,;8.33,-4.39,;7.05,-3.56,;9.7,-3.66,;9.74,-2.13,;11.11,-1.42,;11.18,.11,;9.9,.95,;8.53,.22,;8.47,-1.32,;9.27,-.14,;9.9,-.78,;9.58,-6.73,;11.06,-6.32,;11.91,-7.6,;10.95,-8.81,;9.51,-8.28,)| Show InChI InChI=1S/C16H21N3O2/c17-13-2-1-12(15-11(13)5-8-21-15)16(20)18-14-9-19-6-3-10(14)4-7-19/h1-2,10,14H,3-9,17H2,(H,18,20)/t14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50288583 (2-(5-chloro-2,3-dihydrobenzo[b]furan-7-ylcarboxami...) Show SMILES Clc1cc2CCOc2c(c1)C(=O)N[C@@H]1CN2CCC1CC2 |wU:13.14,(6.36,-10.16,;7.71,-9.4,;9.02,-10.2,;10.36,-9.5,;11.82,-10.04,;12.78,-8.83,;11.92,-7.54,;10.43,-7.96,;9.13,-7.14,;7.77,-7.85,;9.2,-5.61,;7.9,-4.79,;10.56,-4.88,;10.61,-3.34,;11.99,-2.64,;12.06,-1.08,;10.75,-.26,;9.38,-.98,;9.31,-2.54,;10.13,-1.35,;10.77,-1.99,)| Show InChI InChI=1S/C16H19ClN2O2/c17-12-7-11-3-6-21-15(11)13(8-12)16(20)18-14-9-19-4-1-10(14)2-5-19/h7-8,10,14H,1-6,9H2,(H,18,20)/t14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50288586 (2-(4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-ylc...) Show SMILES Nc1c2CCOc2c(cc1Cl)C(=O)N[C@H]1CN2CCC1CC2 |wD:14.15,(8.91,-10.5,;8.98,-8.96,;10.32,-8.27,;11.76,-8.8,;12.71,-7.59,;11.85,-6.32,;10.38,-6.73,;9.09,-5.92,;7.73,-6.61,;7.66,-8.16,;6.34,-8.93,;9.16,-4.38,;7.86,-3.56,;10.51,-3.65,;10.57,-2.13,;11.94,-1.42,;12.01,.11,;10.73,-.78,;10.09,-.14,;9.27,-1.32,;9.32,.22,;10.7,.95,)| Show InChI InChI=1S/C16H20ClN3O2/c17-12-7-11(15-10(14(12)18)3-6-22-15)16(21)19-13-8-20-4-1-9(13)2-5-20/h7,9,13H,1-6,8,18H2,(H,19,21)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [3H]BRL-43694 displacement.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50288589 (4-Amino-5-chloro-2,3-dihydro-benzofuran-7-carboxyl...) Show SMILES Nc1c2CCOc2c(cc1Cl)C(=O)O[C@H]1CN2CCC1CC2 |wD:14.15,(8.96,-10.53,;9.01,-8.99,;10.36,-8.28,;11.81,-8.8,;12.77,-7.61,;11.91,-6.31,;10.42,-6.74,;9.12,-5.92,;7.77,-6.61,;7.71,-8.19,;6.36,-8.93,;9.19,-4.37,;7.89,-3.56,;10.55,-3.66,;10.6,-2.11,;11.98,-1.42,;12.05,.13,;10.76,-.78,;10.12,-.14,;9.3,-1.31,;9.37,.24,;10.74,.95,)| Show InChI InChI=1S/C16H19ClN2O3/c17-12-7-11(15-10(14(12)18)3-6-21-15)16(20)22-13-8-19-4-1-9(13)2-5-19/h7,9,13H,1-6,8,18H2/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [3H]BRL-43694 displacement.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50001889 (1-{5-[4-(2-sec-Butoxy-phenyl)-piperazin-1-ylmethyl...) Show SMILES CCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1 Show InChI InChI=1S/C26H38N4O2/c1-4-21(2)32-25-10-6-5-9-24(25)29-17-15-28(16-18-29)19-22-12-13-23(27(22)3)20-30-14-8-7-11-26(30)31/h5-6,9-10,12-13,21H,4,7-8,11,14-20H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum				J Med Chem 35: 552-8 (1992) BindingDB Entry DOI: 10.7270/Q2PR7WMW
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484023 (CHEMBL1801230) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3cccnc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C22H14Cl2N4O2/c23-16-6-14(11-25)7-19(8-16)30-22-10-18(3-4-20(22)24)29-13-17-9-21(28-27-17)15-2-1-5-26-12-15/h1-10,12H,13H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Histamine receptor H3 (Macaca mulatta (Rhesus macaque))	BDBM50443216 (CHEMBL3087667) Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2cc(C)no2)c(C)c1 |r| Show InChI InChI=1S/C21H28N4O2/c1-14-11-17(24-10-8-18(13-24)25-9-4-5-16(25)3)6-7-19(14)22-21(26)20-12-15(2)23-27-20/h6-7,11-12,16,18H,4-5,8-10,13H2,1-3H3,(H,22,26)/t16-,18-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...				Bioorg Med Chem Lett 23: 6269-73 (2013) Article DOI: 10.1016/j.bmcl.2013.09.081 BindingDB Entry DOI: 10.7270/Q27D2WK2
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50001858 (1-{5-[4-(2-Isopropyl-phenyl)-piperazin-1-ylmethyl]...) Show SMILES CC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1 Show InChI InChI=1S/C25H36N4O/c1-20(2)23-8-4-5-9-24(23)28-16-14-27(15-17-28)18-21-11-12-22(26(21)3)19-29-13-7-6-10-25(29)30/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum				J Med Chem 35: 552-8 (1992) BindingDB Entry DOI: 10.7270/Q2PR7WMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50288591 (2-(2,3-dihydrobenzo[b]furan-7-ylcarboxamido)-(2S)-...) Show SMILES O=C(N[C@@H]1CN2CCC1CC2)c1cccc2CCOc12 |wU:3.2,(7,-4.89,;8.29,-5.71,;9.67,-4.99,;9.7,-3.44,;11.08,-2.74,;11.15,-1.2,;9.86,-.37,;8.49,-1.1,;8.42,-2.64,;9.22,-1.45,;9.86,-2.1,;8.23,-7.25,;6.86,-7.96,;6.82,-9.51,;8.12,-10.31,;9.47,-9.6,;10.91,-10.15,;11.87,-8.93,;11.02,-7.64,;9.54,-8.07,)| Show InChI InChI=1S/C16H20N2O2/c19-16(13-3-1-2-12-6-9-20-15(12)13)17-14-10-18-7-4-11(14)5-8-18/h1-3,11,14H,4-10H2,(H,17,19)/t14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [3H]BRL-43694 displacement.				Bioorg Med Chem Lett 6: 263-266 (1996) Article DOI: 10.1016/0960-894X(96)00002-9 BindingDB Entry DOI: 10.7270/Q2MC90JK
					More data for this Ligand-Target Pair
Histamine receptor H3 (Macaca mulatta (Rhesus macaque))	BDBM50443227 (CHEMBL3087356) Show SMILES C[C@H]1CCCN1[C@H]1CCN(C1)c1ccc(NC(=O)c2cccc(C)n2)c(C)c1 |r| Show InChI InChI=1S/C23H30N4O/c1-16-14-19(26-13-11-20(15-26)27-12-5-7-18(27)3)9-10-21(16)25-23(28)22-8-4-6-17(2)24-22/h4,6,8-10,14,18,20H,5,7,11-13,15H2,1-3H3,(H,25,28)/t18-,20-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi US Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation...				Bioorg Med Chem Lett 23: 6269-73 (2013) Article DOI: 10.1016/j.bmcl.2013.09.081 BindingDB Entry DOI: 10.7270/Q27D2WK2
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484495 (CHEMBL1928645) Show SMILES Clc1cc(Oc2c(Cl)ccn(Cc3n[nH]c4ncccc34)c2=O)cc(c1)C#N Show InChI InChI=1S/C19H11Cl2N5O2/c20-12-6-11(9-22)7-13(8-12)28-17-15(21)3-5-26(19(17)27)10-16-14-2-1-4-23-18(14)25-24-16/h1-8H,10H2,(H,23,24,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labs. Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 21: 7344-50 (2011) Article DOI: 10.1016/j.bmcl.2011.10.027 BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484039 (CHEMBL1800087) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccco3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C21H13Cl2N3O3/c22-14-6-13(11-24)7-17(8-14)29-21-10-16(3-4-18(21)23)28-12-15-9-19(26-25-15)20-2-1-5-27-20/h1-10H,12H2,(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair

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