Compile Data Set for Download or QSAR

Found 245 hits with Last Name = 'lee' and Initial = 'bs'   

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
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110577 (2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110578 (4-Chloro-6-nitro-2-piperazin-1-yl-quinoline | CHEM...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(Cl)c2c1)N1CCNCC1 Show InChI InChI=1S/C13H13ClN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50063266 (6-Nitro-2-piperazin-1-yl-quinoline | 6-nitroquipaz...) Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1 Show InChI InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50063266 (6-Nitro-2-piperazin-1-yl-quinoline | 6-nitroquipaz...) Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1 Show InChI InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50063266 (6-Nitro-2-piperazin-1-yl-quinoline | 6-nitroquipaz...) Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1 Show InChI InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from Sprague-Dawley rat SERT				Bioorg Med Chem 15: 3499-504 (2007) Article DOI: 10.1016/j.bmc.2007.03.001 BindingDB Entry DOI: 10.7270/Q2SN08N4
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110584 (3-(3-Fluoro-propyl)-6-nitro-2-piperazin-1-yl-quino...) Show SMILES [O-][N+](=O)c1ccc2nc(N3CCNCC3)c(CCCF)cc2c1 Show InChI InChI=1S/C16H19FN4O2/c17-5-1-2-12-10-13-11-14(21(22)23)3-4-15(13)19-16(12)20-8-6-18-7-9-20/h3-4,10-11,18H,1-2,5-9H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110574 (4-Bromo-6-nitro-2-piperazin-1-yl-quinoline | CHEMB...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(Br)c2c1)N1CCNCC1 Show InChI InChI=1S/C13H13BrN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50208770 (2-[2-(ethoxymethyl)piperazin-1-yl]-6-nitroquinolin...) Show SMILES CCOCC1CNCCN1c1ccc2cc(ccc2n1)[N+]([O-])=O |w:4.3| Show InChI InChI=1S/C16H20N4O3/c1-2-23-11-14-10-17-7-8-19(14)16-6-3-12-9-13(20(21)22)4-5-15(12)18-16/h3-6,9,14,17H,2,7-8,10-11H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from Sprague-Dawley rat SERT				Bioorg Med Chem 15: 3499-504 (2007) Article DOI: 10.1016/j.bmc.2007.03.001 BindingDB Entry DOI: 10.7270/Q2SN08N4
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50208769 (2-[2-(hydroxymethyl)piperazin-1-yl]-6-nitroquinoli...) Show SMILES OCC1CNCCN1c1ccc2cc(ccc2n1)[N+]([O-])=O |w:2.1| Show InChI InChI=1S/C14H16N4O3/c19-9-12-8-15-5-6-17(12)14-4-1-10-7-11(18(20)21)2-3-13(10)16-14/h1-4,7,12,15,19H,5-6,8-9H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from Sprague-Dawley rat SERT				Bioorg Med Chem 15: 3499-504 (2007) Article DOI: 10.1016/j.bmc.2007.03.001 BindingDB Entry DOI: 10.7270/Q2SN08N4
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM22416 ((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...) Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1 Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM22416 ((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...) Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1 Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50208771 (2-[(2-methoxymethyl)piperazin-1-yl]-6-nitroquinoli...) Show SMILES COCC1CNCCN1c1ccc2cc(ccc2n1)[N+]([O-])=O |w:3.2| Show InChI InChI=1S/C15H18N4O3/c1-22-10-13-9-16-6-7-18(13)15-5-2-11-8-12(19(20)21)3-4-14(11)17-15/h2-5,8,13,16H,6-7,9-10H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from Sprague-Dawley rat SERT				Bioorg Med Chem 15: 3499-504 (2007) Article DOI: 10.1016/j.bmc.2007.03.001 BindingDB Entry DOI: 10.7270/Q2SN08N4
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50090213 (6-Bromo-2-piperazin-1-yl-quinoline | CHEMBL39164) Show SMILES Brc1ccc2nc(ccc2c1)N1CCNCC1 Show InChI InChI=1S/C13H14BrN3/c14-11-2-3-12-10(9-11)1-4-13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM25870 (1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...) Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110579 (4-Iodo-6-nitro-2-piperazin-1-yl-quinoline | CHEMBL...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(I)c2c1)N1CCNCC1 Show InChI InChI=1S/C13H13IN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110585 (4-(4-Bromo-6-nitro-quinolin-2-yl)-piperazine-1-car...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(Br)c2c1)N1CCN(CC1)C=O Show InChI InChI=1S/C14H13BrN4O3/c15-12-8-14(18-5-3-17(9-20)4-6-18)16-13-2-1-10(19(21)22)7-11(12)13/h1-2,7-9H,3-6H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Compound was evaluated for its ability to displace [3H]citalopram binding to the rat cortical Serotonin transporter				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110587 (4-Allyl-6-nitro-2-piperazin-1-yl-quinoline | CHEMB...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(CC=C)c2c1)N1CCNCC1 Show InChI InChI=1S/C16H18N4O2/c1-2-3-12-10-16(19-8-6-17-7-9-19)18-15-5-4-13(20(21)22)11-14(12)15/h2,4-5,10-11,17H,1,3,6-9H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50090216 (6-Chloro-2-piperazin-1-yl-quinoline | CHEMBL290537) Show SMILES Clc1ccc2nc(ccc2c1)N1CCNCC1 Show InChI InChI=1S/C13H14ClN3/c14-11-2-3-12-10(9-11)1-4-13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110583 (6-Nitro-2-piperazin-1-yl-4-vinyl-quinoline | CHEMB...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(C=C)c2c1)N1CCNCC1 Show InChI InChI=1S/C15H16N4O2/c1-2-11-9-15(18-7-5-16-6-8-18)17-14-4-3-12(19(20)21)10-13(11)14/h2-4,9-10,16H,1,5-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50090215 (2-[1,4]Diazepan-1-yl-6-nitro-quinoline | CHEMBL431...) Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCCNCC1 Show InChI InChI=1S/C14H16N4O2/c19-18(20)12-3-4-13-11(10-12)2-5-14(16-13)17-8-1-6-15-7-9-17/h2-5,10,15H,1,6-9H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50070476 ((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,6-difluoro-p...) Show SMILES Fc1cccc(F)c1-c1c2ccc(n2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc1n2 |(4.84,-12.94,;6.16,-13.74,;6.12,-15.28,;7.42,-16.09,;8.78,-15.35,;8.82,-13.81,;10.18,-13.08,;7.51,-13.01,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.7,-9.08,;12.86,-10.38,;15.24,-9.15,;16.08,-7.84,;15.37,-6.49,;13.83,-6.41,;13.13,-5.05,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;6.28,-1.17,;4.94,-1.94,;6.28,.37,;7.61,1.14,;8.94,.37,;8.94,-1.17,;10.29,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.52,-6.12,;2.29,-4.79,;,-6.12,;-.79,-7.46,;-.02,-8.8,;1.54,-8.8,;2.31,-10.13,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)| Show InChI InChI=1S/C44H22F8N4/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50/h1-20,53-54H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110576 (4-Furan-2-yl-6-nitro-2-piperazin-1-yl-quinoline | ...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(-c3ccco3)c2c1)N1CCNCC1 Show InChI InChI=1S/C17H16N4O3/c22-21(23)12-3-4-15-13(10-12)14(16-2-1-9-24-16)11-17(19-15)20-7-5-18-6-8-20/h1-4,9-11,18H,5-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50208772 (6-nitro-2-(2-propoxymethylpiperazin-1-yl)quinoline...) Show SMILES CCCOCC1CNCCN1c1ccc2cc(ccc2n1)[N+]([O-])=O |w:5.4| Show InChI InChI=1S/C17H22N4O3/c1-2-9-24-12-15-11-18-7-8-20(15)17-6-3-13-10-14(21(22)23)4-5-16(13)19-17/h3-6,10,15,18H,2,7-9,11-12H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.67	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from Sprague-Dawley rat SERT				Bioorg Med Chem 15: 3499-504 (2007) Article DOI: 10.1016/j.bmc.2007.03.001 BindingDB Entry DOI: 10.7270/Q2SN08N4
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50090210 (6-Iodo-2-piperazin-1-yl-quinoline | CHEMBL38466) Show SMILES Ic1ccc2nc(ccc2c1)N1CCNCC1 Show InChI InChI=1S/C13H14IN3/c14-11-2-3-12-10(9-11)1-4-13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	6.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50090217 (CHEMBL39265 | N,N'-Dimethyl-N-(6-nitro-quinolin-2-...) Show SMILES CNCCN(C)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C13H16N4O2/c1-14-7-8-16(2)13-6-3-10-9-11(17(18)19)4-5-12(10)15-13/h3-6,9,14H,7-8H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM30130 (CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...) Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1 Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from Sprague-Dawley rat SERT				Bioorg Med Chem 15: 3499-504 (2007) Article DOI: 10.1016/j.bmc.2007.03.001 BindingDB Entry DOI: 10.7270/Q2SN08N4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50070473 ((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,4-difluoro-p...) Show SMILES Fc1ccc(c(F)c1)-c1c2ccc(n2)c(-c2ccc(F)cc2F)c2ccc([nH]2)c(-c2ccc(F)cc2F)c2ccc([nH]2)c(-c2ccc(F)cc2F)c2ccc1n2 |(7.4,-17.63,;7.42,-16.09,;6.12,-15.28,;6.16,-13.74,;7.51,-13.01,;8.82,-13.81,;10.18,-13.08,;8.78,-15.35,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.7,-9.08,;15.24,-9.15,;16.08,-7.84,;17.62,-7.93,;15.37,-6.49,;13.83,-6.41,;13.13,-5.05,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;8.94,-1.17,;8.94,.37,;7.61,1.14,;7.6,2.68,;6.28,.37,;6.28,-1.17,;4.94,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.52,-6.12,;,-6.12,;-.79,-7.46,;-2.32,-7.46,;-.02,-8.8,;1.54,-8.8,;2.31,-10.13,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)| Show InChI InChI=1S/C44H22F8N4/c45-21-1-5-25(29(49)17-21)41-33-9-11-35(53-33)42(26-6-2-22(46)18-30(26)50)37-13-15-39(55-37)44(28-8-4-24(48)20-32(28)52)40-16-14-38(56-40)43(36-12-10-34(41)54-36)27-7-3-23(47)19-31(27)51/h1-20,53-54H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50090214 (3-Bromo-6-nitro-2-piperazin-1-yl-quinoline | CHEMB...) Show SMILES [O-][N+](=O)c1ccc2nc(N3CCNCC3)c(Br)cc2c1 Show InChI InChI=1S/C13H13BrN4O2/c14-11-8-9-7-10(18(19)20)1-2-12(9)16-13(11)17-5-3-15-4-6-17/h1-2,7-8,15H,3-6H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50208768 (2-[(2-butoxymethyl)piperazin-1-yl]-6-nitroquinolin...) Show SMILES CCCCOCC1CNCCN1c1ccc2cc(ccc2n1)[N+]([O-])=O |w:6.5| Show InChI InChI=1S/C18H24N4O3/c1-2-3-10-25-13-16-12-19-8-9-21(16)18-7-4-14-11-15(22(23)24)5-6-17(14)20-18/h4-7,11,16,19H,2-3,8-10,12-13H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from Sprague-Dawley rat SERT				Bioorg Med Chem 15: 3499-504 (2007) Article DOI: 10.1016/j.bmc.2007.03.001 BindingDB Entry DOI: 10.7270/Q2SN08N4
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM30130 (CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...) Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1 Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50090211 (2-(3-Methyl-piperazin-1-yl)-6-nitro-quinoline | CH...) Show SMILES CC1CN(CCN1)c1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C14H16N4O2/c1-10-9-17(7-6-15-10)14-5-2-11-8-12(18(19)20)3-4-13(11)16-14/h2-5,8,10,15H,6-7,9H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM30130 (CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...) Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1 Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110575 (6-Nitro-4-phenyl-2-piperazin-1-yl-quinoline | CHEM...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(-c3ccccc3)c2c1)N1CCNCC1 Show InChI InChI=1S/C19H18N4O2/c24-23(25)15-6-7-18-17(12-15)16(14-4-2-1-3-5-14)13-19(21-18)22-10-8-20-9-11-22/h1-7,12-13,20H,8-11H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110586 (6-Nitro-2-piperazin-1-yl-4-pyrrolidin-1-yl-quinoli...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(N3CCCC3)c2c1)N1CCNCC1 Show InChI InChI=1S/C17H21N5O2/c23-22(24)13-3-4-15-14(11-13)16(20-7-1-2-8-20)12-17(19-15)21-9-5-18-6-10-21/h3-4,11-12,18H,1-2,5-10H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50014407 (2-(piperazin-1-yl)quinoline | 2-Piperazin-1-yl-qui...) Show SMILES C1CN(CCN1)c1ccc2ccccc2n1 Show InChI InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110582 (6-Nitro-2-piperazin-1-yl-4-thiophen-2-yl-quinoline...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(-c3cccs3)c2c1)N1CCNCC1 Show InChI InChI=1S/C17H16N4O2S/c22-21(23)12-3-4-15-13(10-12)14(16-2-1-9-24-16)11-17(19-15)20-7-5-18-6-8-20/h1-4,9-11,18H,5-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	67	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110580 (4-Benzyl-6-nitro-2-piperazin-1-yl-quinoline | CHEM...) Show SMILES [O-][N+](=O)c1ccc2nc(cc(Cc3ccccc3)c2c1)N1CCNCC1 Show InChI InChI=1S/C20H20N4O2/c25-24(26)17-6-7-19-18(14-17)16(12-15-4-2-1-3-5-15)13-20(22-19)23-10-8-21-9-11-23/h1-7,13-14,21H,8-12H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	127	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)				Bioorg Med Chem Lett 12: 811-5 (2002) BindingDB Entry DOI: 10.7270/Q2S46SHN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50090212 (CHEMBL38754 | N*1*-(6-Nitro-quinolin-2-yl)-ethane-...) Show SMILES NCCNc1ccc2cc(ccc2n1)[N+]([O-])=O Show InChI InChI=1S/C11H12N4O2/c12-5-6-13-11-4-1-8-7-9(15(16)17)2-3-10(8)14-11/h1-4,7H,5-6,12H2,(H,13,14)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	164	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50090218 (6,8-Dinitro-2-piperazin-1-yl-quinoline | CHEMBL377...) Show SMILES [O-][N+](=O)c1cc([N+]([O-])=O)c2nc(ccc2c1)N1CCNCC1 Show InChI InChI=1S/C13H13N5O4/c19-17(20)10-7-9-1-2-12(16-5-3-14-4-6-16)15-13(9)11(8-10)18(21)22/h1-2,7-8,14H,3-6H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	313	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex				Bioorg Med Chem Lett 10: 1559-62 (2000) BindingDB Entry DOI: 10.7270/Q20P10J2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089503 (2-[7,12,17-tri(2,5-hydroxyphenyl)-21,22,23,24-tetr...) Show SMILES Oc1ccc(O)c(c1)-c1c2ccc(n2)c(-c2cc(O)ccc2O)c2ccc([nH]2)c(-c2cc(O)ccc2O)c2ccc([nH]2)c(-c2cc(O)ccc2O)c2ccc1n2 |(17.29,-25.65,;18.65,-24.91,;19.95,-25.72,;21.31,-24.98,;21.35,-23.43,;22.71,-22.71,;20.04,-22.64,;18.69,-23.36,;20.09,-21.1,;18.76,-20.28,;17.34,-20.88,;16.34,-19.7,;17.15,-18.39,;18.65,-18.76,;16.38,-17.06,;14.84,-17.08,;14.05,-15.75,;12.53,-15.75,;11.74,-14.42,;11.74,-17.08,;12.51,-18.41,;14.07,-18.41,;14.84,-19.74,;17.13,-15.73,;16.38,-14.39,;17.4,-13.25,;18.81,-13.86,;18.65,-15.4,;20.14,-13.09,;20.14,-11.56,;18.81,-10.79,;18.81,-9.25,;17.48,-8.48,;20.14,-8.48,;21.47,-9.25,;21.47,-10.79,;22.81,-11.56,;21.47,-13.86,;22.81,-13.09,;23.92,-14.38,;23.15,-15.72,;21.63,-15.4,;23.99,-17.25,;25.53,-17.33,;26.23,-18.69,;27.77,-18.76,;28.48,-20.14,;28.61,-17.47,;27.9,-16.1,;26.36,-16.03,;25.66,-14.66,;23.15,-18.55,;23.89,-19.9,;22.82,-21.02,;21.44,-20.35,;21.63,-18.83,)| Show InChI InChI=1S/C44H30N4O8/c49-21-1-13-37(53)25(17-21)41-29-5-7-31(45-29)42(26-18-22(50)2-14-38(26)54)33-9-11-35(47-33)44(28-20-24(52)4-16-40(28)56)36-12-10-34(48-36)43(32-8-6-30(41)46-32)27-19-23(51)3-15-39(27)55/h1-20,45-46,49-56H/b41-29-,41-30-,42-31-,42-33-,43-32-,43-34-,44-35-,44-36-	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089504 ((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,3,5-trifluor...) Show SMILES Fc1cnc(F)c(F)c1-c1c2ccc(n2)c(-c2c(F)cnc(F)c2F)c2ccc([nH]2)c(-c2c(F)cnc(F)c2F)c2ccc([nH]2)c(-c2c(F)cnc(F)c2F)c2ccc1n2 |(10.18,-13.08,;8.82,-13.81,;8.78,-15.35,;7.42,-16.09,;6.12,-15.28,;4.77,-16.03,;6.16,-13.74,;4.84,-12.94,;7.51,-13.01,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.83,-6.41,;13.13,-5.05,;15.37,-6.49,;16.08,-7.84,;15.24,-9.15,;15.95,-10.52,;13.7,-9.08,;12.86,-10.38,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;6.28,-1.17,;4.94,-1.94,;6.28,.37,;7.61,1.14,;8.94,.37,;10.27,1.16,;8.94,-1.17,;10.29,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.54,-8.8,;2.31,-10.13,;-.02,-8.8,;-.79,-7.46,;,-6.12,;-.79,-4.79,;1.52,-6.12,;2.29,-4.79,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)| Show InChI InChI=1S/C40H14F12N8/c41-13-9-53-37(49)33(45)25(13)29-17-1-2-18(57-17)30(26-14(42)10-54-38(50)34(26)46)20-5-6-22(59-20)32(28-16(44)12-56-40(52)36(28)48)24-8-7-23(60-24)31(21-4-3-19(29)58-21)27-15(43)11-55-39(51)35(27)47/h1-12,57-58H/b29-17+,29-19+,30-18+,30-20+,31-21+,31-23+,32-22+,32-24+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.85E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089505 (2,7,12,17-tetra(3-fluoro-1-methyl-4-pyridiniumyl)-...) Show SMILES C[n+]1ccc(c(F)c1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2F)c2ccc([nH]2)c(-c2cc[n+](C)cc2F)c2ccc([nH]2)c(-c2cc[n+](C)cc2F)c2ccc1n2 |(6.85,-13.43,;6.87,-11.89,;5.55,-11.09,;5.59,-9.55,;6.94,-8.82,;8.27,-9.62,;9.62,-8.89,;8.23,-11.16,;6.99,-7.29,;8.35,-6.54,;9.74,-7.21,;10.79,-6.09,;10.07,-4.75,;8.55,-5.04,;10.9,-3.46,;12.44,-3.55,;13.14,-4.9,;14.7,-4.97,;15.53,-3.69,;17.07,-3.77,;14.81,-2.33,;13.28,-2.26,;12.57,-.88,;10.07,-1.95,;10.84,-.61,;9.78,.53,;8.39,-.1,;8.55,-1.63,;7.06,.67,;7.06,2.2,;8.39,2.98,;8.39,4.5,;7.06,5.26,;7.03,6.81,;5.72,4.5,;5.72,2.98,;4.38,2.2,;5.72,-.1,;4.31,.52,;3.27,-.62,;4.05,-1.96,;5.55,-1.63,;3.27,-3.27,;1.74,-3.3,;.97,-1.97,;-.58,-1.97,;-1.36,-3.3,;-2.88,-3.3,;-.58,-4.61,;.97,-4.61,;1.74,-5.95,;4.05,-4.59,;3.25,-5.9,;4.24,-7.08,;5.69,-6.49,;5.55,-4.97,)| Show InChI InChI=1S/C44H33F4N8/c1-53-17-13-25(29(45)21-53)41-33-5-7-35(49-33)42(26-14-18-54(2)22-30(26)46)37-9-11-39(51-37)44(28-16-20-56(4)24-32(28)48)40-12-10-38(52-40)43(36-8-6-34(41)50-36)27-15-19-55(3)23-31(27)47/h5-24H,1-4H3,(H,49,50,51,52)/q+3/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.06E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089507 ((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(3-fluoro-pyrid...) Show SMILES Fc1cnccc1-c1c2ccc(n2)c(-c2ccncc2F)c2ccc([nH]2)c(-c2ccncc2F)c2ccc([nH]2)c(-c2ccncc2F)c2ccc1n2 |(10.18,-13.08,;8.82,-13.81,;8.78,-15.35,;7.42,-16.09,;6.12,-15.28,;6.16,-13.74,;7.51,-13.01,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.7,-9.08,;15.24,-9.15,;16.08,-7.84,;15.37,-6.49,;13.83,-6.41,;13.13,-5.05,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;8.94,-1.17,;8.94,.37,;7.61,1.14,;6.28,.37,;6.28,-1.17,;4.94,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.52,-6.12,;,-6.12,;-.79,-7.46,;-.02,-8.8,;1.54,-8.8,;2.31,-10.13,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)| Show InChI InChI=1S/C40H22F4N8/c41-25-17-45-13-9-21(25)37-29-1-2-30(49-29)38(22-10-14-46-18-26(22)42)32-5-6-34(51-32)40(24-12-16-48-20-28(24)44)36-8-7-35(52-36)39(33-4-3-31(37)50-33)23-11-15-47-19-27(23)43/h1-20,49-50H/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.08E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089502 ((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,3,5,6-tetraf...) Show SMILES Fc1nc(F)c(F)c(c1F)-c1c2ccc(n2)c(-c2c(F)c(F)nc(F)c2F)c2ccc([nH]2)c(-c2c(F)c(F)nc(F)c2F)c2ccc([nH]2)c(-c2c(F)c(F)nc(F)c2F)c2ccc1n2 |(4.77,-16.03,;6.12,-15.28,;7.42,-16.09,;8.78,-15.35,;10.1,-16.16,;8.82,-13.81,;10.18,-13.08,;7.51,-13.01,;6.16,-13.74,;4.84,-12.94,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.7,-9.08,;12.86,-10.38,;15.24,-9.15,;15.95,-10.52,;16.08,-7.84,;15.37,-6.49,;16.19,-5.2,;13.83,-6.41,;13.13,-5.05,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;6.28,-1.17,;4.94,-1.94,;6.28,.37,;4.95,1.13,;7.61,1.14,;8.94,.37,;10.27,1.16,;8.94,-1.17,;10.29,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.54,-8.8,;2.31,-10.13,;-.02,-8.8,;-.79,-10.13,;-.79,-7.46,;,-6.12,;-.79,-4.79,;1.52,-6.12,;2.29,-4.79,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)| Show InChI InChI=1S/C40H10F16N8/c41-25-21(26(42)34(50)61-33(25)49)17-9-1-2-10(57-9)18(22-27(43)35(51)62-36(52)28(22)44)12-5-6-14(59-12)20(24-31(47)39(55)64-40(56)32(24)48)16-8-7-15(60-16)19(13-4-3-11(17)58-13)23-29(45)37(53)63-38(54)30(23)46/h1-8,57-58H/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.29E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089510 ((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(3-fluoro-pheny...) Show SMILES Fc1cccc(c1)-c1c2ccc(n2)c(-c2cccc(F)c2)c2ccc([nH]2)c(-c2cccc(F)c2)c2ccc([nH]2)c(-c2cccc(F)c2)c2ccc1n2 Show InChI InChI=1S/C44H26F4N4/c45-29-9-1-5-25(21-29)41-33-13-15-35(49-33)42(26-6-2-10-30(46)22-26)37-17-19-39(51-37)44(28-8-4-12-32(48)24-28)40-20-18-38(52-40)43(36-16-14-34(41)50-36)27-7-3-11-31(47)23-27/h1-24,49-50H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50070472 ((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-pentafluorophen...) Show SMILES Fc1c(F)c(F)c(c(F)c1F)-c1c2ccc(n2)c(-c2c(F)c(F)c(F)c(F)c2F)c2ccc([nH]2)c(-c2c(F)c(F)c(F)c(F)c2F)c2ccc([nH]2)c(-c2c(F)c(F)c(F)c(F)c2F)c2ccc1n2 |(7.89,-28.76,;7.93,-27.22,;9.28,-26.48,;10.6,-27.29,;9.31,-24.94,;10.67,-24.21,;8.01,-24.14,;6.65,-24.87,;5.34,-24.05,;6.61,-26.41,;5.27,-27.15,;8.05,-22.6,;6.74,-21.79,;5.3,-22.37,;4.31,-21.21,;5.12,-19.9,;6.61,-20.25,;4.35,-18.57,;2.81,-18.57,;2.04,-19.92,;2.81,-21.25,;.49,-19.92,;-.28,-21.25,;-.28,-18.59,;-1.82,-18.59,;.5,-17.24,;-.28,-15.91,;2.03,-17.24,;2.78,-15.91,;5.11,-17.23,;4.35,-15.89,;5.37,-14.75,;6.77,-15.38,;6.61,-16.92,;8.1,-14.61,;8.1,-13.07,;9.45,-12.3,;10.78,-13.07,;9.45,-10.75,;10.77,-9.97,;8.1,-9.98,;8.1,-8.44,;6.77,-10.75,;5.44,-9.99,;6.77,-12.3,;5.44,-13.07,;9.45,-15.38,;10.85,-14.75,;11.88,-15.89,;11.11,-17.22,;9.61,-16.91,;11.95,-18.76,;13.49,-18.83,;14.19,-20.2,;13.36,-21.5,;15.74,-20.27,;16.45,-21.64,;16.57,-18.97,;18.11,-19.05,;15.87,-17.62,;16.7,-16.33,;14.33,-17.54,;13.63,-16.17,;11.11,-20.04,;11.86,-21.39,;10.78,-22.51,;9.41,-21.86,;9.61,-20.32,)| Show InChI InChI=1S/C44H10F20N4/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50/h1-8,65-66H/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089509 (2-[7,12,17-tri(2-hydroxyphenyl)-21,22,23,24-tetraa...) Show SMILES Oc1ccccc1-c1c2ccc(n2)c(-c2ccccc2O)c2ccc([nH]2)c(-c2ccccc2O)c2ccc([nH]2)c(-c2ccccc2O)c2ccc1n2 |(22.71,-22.71,;21.35,-23.43,;21.31,-24.98,;19.95,-25.72,;18.65,-24.91,;18.69,-23.36,;20.04,-22.64,;20.09,-21.1,;21.44,-20.35,;22.82,-21.02,;23.89,-19.9,;23.15,-18.55,;21.63,-18.83,;23.99,-17.25,;25.53,-17.33,;26.23,-18.69,;27.77,-18.76,;28.61,-17.47,;27.9,-16.1,;26.36,-16.03,;25.66,-14.66,;23.15,-15.72,;23.92,-14.38,;22.81,-13.09,;21.47,-13.86,;21.63,-15.4,;20.14,-13.09,;20.14,-11.56,;18.81,-10.79,;18.81,-9.25,;20.14,-8.48,;21.47,-9.25,;21.47,-10.79,;22.81,-11.56,;18.81,-13.86,;17.4,-13.25,;16.38,-14.39,;17.13,-15.73,;18.65,-15.4,;16.38,-17.06,;14.84,-17.08,;14.05,-15.75,;12.53,-15.75,;11.74,-17.08,;12.51,-18.41,;14.07,-18.41,;14.84,-19.74,;17.15,-18.39,;16.34,-19.7,;17.34,-20.88,;18.76,-20.28,;18.65,-18.76,)| Show InChI InChI=1S/C44H30N4O4/c49-37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51/h1-24,45-46,49-52H/b41-29-,41-30-,42-31-,42-33-,43-32-,43-34-,44-35-,44-36-	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.83E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089508 (2-[7,12,17-tri(3-hydroxyphenyl)-21,22,23,24-tetraa...) Show SMILES Oc1cccc(c1)-c1c2ccc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc1n2 Show InChI InChI=1S/C44H30N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-24,45-46,49-52H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.96E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50089506 ((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2-fluoro-pheny...) Show SMILES Fc1ccccc1-c1c2ccc(n2)c(-c2ccccc2F)c2ccc([nH]2)c(-c2ccccc2F)c2ccc([nH]2)c(-c2ccccc2F)c2ccc1n2 |(16.72,-24.42,;15.37,-25.15,;15.33,-26.69,;13.98,-27.43,;12.66,-26.62,;12.7,-25.08,;14.05,-24.35,;14.1,-22.81,;15.45,-22.07,;16.84,-22.72,;17.9,-21.61,;17.17,-20.25,;15.66,-20.53,;18.01,-18.97,;19.55,-19.04,;20.24,-20.42,;21.79,-20.49,;22.62,-19.18,;21.91,-17.83,;20.37,-17.75,;19.67,-16.38,;17.17,-17.43,;17.94,-16.1,;16.89,-14.96,;15.49,-15.59,;15.66,-17.12,;14.16,-14.82,;14.16,-13.28,;12.83,-12.51,;12.83,-10.96,;14.16,-10.19,;15.49,-10.96,;15.49,-12.51,;16.82,-13.28,;12.83,-15.59,;11.41,-14.96,;10.39,-16.1,;11.16,-17.45,;12.66,-17.13,;10.39,-18.78,;8.85,-18.78,;8.08,-17.45,;6.54,-17.45,;5.77,-18.8,;6.54,-20.14,;8.08,-20.14,;8.85,-21.47,;11.16,-20.11,;10.36,-21.42,;11.36,-22.58,;12.79,-22,;12.66,-20.46,)| Show InChI InChI=1S/C44H26F4N4/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47/h1-24,49-50H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.09E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50585092 (CHEMBL5087577) Show SMILES CN1CCN(CCNc2nccc(n2)-c2c(nc3sccn23)-c2cccc(O)c2)S1(=O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation co...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00230 BindingDB Entry DOI: 10.7270/Q2RV0SMN
					More data for this Ligand-Target Pair

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