Compile Data Set for Download or QSAR

Found 116 hits with Last Name = 'upadhyay' and Initial = 's'   

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
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50110719 (5-Methoxymethyl-3-pyrrol-1-yl-oxazolidin-2-one | C...) Show SMILES COC[C@H]1CN(C(=O)O1)n1cccc1 Show InChI InChI=1S/C9H12N2O3/c1-13-7-8-6-11(9(12)14-8)10-4-2-3-5-10/h2-5,8H,6-7H2,1H3/t8-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		4.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM15611 (N-Methyl,N-(propargyl),N-(pyrrol-2-ylmethyl)amine ...) Show SMILES CN(CC#C)Cc1ccc[nH]1 Show InChI InChI=1S/C9H12N2/c1-3-7-11(2)8-9-5-4-6-10-9/h1,4-6,10H,7-8H2,2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars		5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Rattus norvegicus (rat))	BDBM50028010 (AD-810 | CHEBI:10127 | CI-912 | PD-110843 | Zonegr...) Show SMILES OS(=N)(=O)Cc1noc2ccccc12 Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars		2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50028010 (AD-810 | CHEBI:10127 | CI-912 | PD-110843 | Zonegr...) Show SMILES OS(=N)(=O)Cc1noc2ccccc12 Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars		3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50611766 (CHEMBL5268461) Show SMILES [#6]-[#7](-[#6]C#C)-[#6]-c1ccc(cc1)-[#6](=O)-[#7]-[#6]-1-[#6]C([#6])([#6])[#7](-[#8;v1])C([#6])([#6])[#6]-1 |^1:21| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50028010 (AD-810 | CHEBI:10127 | CI-912 | PD-110843 | Zonegr...) Show SMILES OS(=N)(=O)Cc1noc2ccccc12 Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars		3.08E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50113840 (4-Phenyl-butylamine | 4-phenylbutylamine | CHEMBL7...) Show SMILES NCCCCc1ccccc1 Show InChI InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars		3.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Bos taurus)	BDBM50057302 (C-(6-Phenyl-cuban-3-yl)-methylamine | CHEMBL17042) Show SMILES NCC12C3C4C1C1C2C3C41c1ccccc1 |(14.26,-3.75,;12.99,-2.87,;11.59,-3.54,;9.65,-3.42,;9.39,-5.36,;11.34,-5.47,;10.82,-4.96,;11.08,-3.02,;9.14,-2.9,;8.88,-4.84,;7.51,-5.52,;7.41,-7.05,;6.03,-7.72,;4.74,-6.87,;4.84,-5.33,;6.22,-4.66,)| Show InChI InChI=1S/C15H15N/c16-6-14-8-11-9(14)13-10(14)12(8)15(11,13)7-4-2-1-3-5-7/h1-5,8-13H,6,16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition constant was evaluated against mitochondrial Monoamine oxidase B				J Med Chem 40: 1165-8 (1997) Article DOI: 10.1021/jm9606249 BindingDB Entry DOI: 10.7270/Q20864DP
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Amine oxidase [flavin-containing] B (Bos taurus)	BDBM50057301 (C-Cuban-1-yl-methylamine | CHEMBL276317) Show SMILES NCC12C3C4C5C3C1C5C24 |(11.3,-2.97,;10.29,-2.28,;9.19,-2.8,;8.78,-2.39,;7.25,-2.3,;7.04,-3.84,;8.58,-3.93,;8.99,-4.34,;7.44,-4.25,;7.65,-2.71,)| Show InChI InChI=1S/C9H11N/c10-1-9-6-3-2-4(6)8(9)5(2)7(3)9/h2-8H,1,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition constant was evaluated against mitochondrial Monoamine oxidase B				J Med Chem 40: 1165-8 (1997) Article DOI: 10.1021/jm9606249 BindingDB Entry DOI: 10.7270/Q20864DP
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Amine oxidase [flavin-containing] B (Bos taurus)	BDBM50057303 (C-(6-Cyclopropyl-cuban-3-yl)-methylamine | CHEMBL1...) Show SMILES NCC12C3C4C1C1C2C3C41C1CC1 |(14.18,-3.72,;12.92,-2.86,;11.53,-3.52,;9.59,-3.4,;9.34,-5.33,;11.28,-5.44,;10.76,-4.93,;11.02,-3,;9.09,-2.88,;8.84,-4.82,;7.47,-5.49,;5.93,-5.39,;6.61,-6.77,)| Show InChI InChI=1S/C12H15N/c13-3-11-5-8-6(11)10-7(11)9(5)12(8,10)4-1-2-4/h4-10H,1-3,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition constant was evaluated against mitochondrial Monoamine oxidase B				J Med Chem 40: 1165-8 (1997) Article DOI: 10.1021/jm9606249 BindingDB Entry DOI: 10.7270/Q20864DP
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50611765 (CHEMBL5283202) Show SMILES [#6]-[#7](-[#6]C#C)-[#6]-c1cccc(c1)-[#6](=O)-[#7]-[#6]-1-[#6]C([#6])([#6])[#7](-[#8;v1])C([#6])([#6])[#6]-1 |^1:21| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		2.68E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Rattus norvegicus (rat))	BDBM174835 (US9114126, 2027BA1) Show SMILES COc1cc(O)c2c(c1)oc1ccc(O)c(OC)c1c2=O Show InChI InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars		n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50029810 (2-[5-(4-Benzyloxy-phenyl)-tetrazol-2-yl]-ethanol |...) Show SMILES OCCn1nnc(n1)-c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C16H16N4O2/c21-11-10-20-18-16(17-19-20)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-9,21H,10-12H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50029819 (2-{5-[4-(3-Chloro-benzyloxy)-phenyl]-tetrazol-2-yl...) Show SMILES OCCn1nnc(n1)-c1ccc(OCc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C16H15ClN4O2/c17-14-3-1-2-12(10-14)11-23-15-6-4-13(5-7-15)16-18-20-21(19-16)8-9-22/h1-7,10,22H,8-9,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50611768 (CHEMBL292052) Show SMILES CN1c2ccccc2S(=O)(=O)c2cc(NC(C)=O)ccc12 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50038943 (CHEMBL66260 | N-(7-Acetylamino-10-methyl-5,5-dioxo...) Show SMILES CN1c2ccc(NC(C)=O)cc2S(=O)(=O)c2cc(NC(C)=O)ccc12 Show InChI InChI=1S/C17H17N3O4S/c1-10(21)18-12-4-6-14-16(8-12)25(23,24)17-9-13(19-11(2)22)5-7-15(17)20(14)3/h4-9H,1-3H3,(H,18,21)(H,19,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50611769 (CHEMBL65583) Show SMILES CC(=O)Nc1cccc2C(=O)c3ccccc3C(=O)c12 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50038932 (CHEMBL304069 | N-(9,10-Dioxo-9,10-dihydro-anthrace...) Show SMILES CC(=O)Nc1ccc2C(=O)c3ccccc3C(=O)c2c1 Show InChI InChI=1S/C16H11NO3/c1-9(18)17-10-6-7-13-14(8-10)16(20)12-5-3-2-4-11(12)15(13)19/h2-8H,1H3,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50611770 (CHEMBL304484) Show SMILES CC(=O)Nc1ccc2c(O)c3ccccc3nc2c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50611771 (CHEMBL5270901) Show SMILES CC(=O)Nc1cc2Cc3ccccc3S(=O)(=O)c2cc1NC(C)=O Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50261815 (2-(3,4-dimethoxyphenyl)-3-fluoroprop-2-en-1-amine ...) Show SMILES COc1ccc(cc1OC)C(\CN)=C/F Show InChI InChI=1S/C11H14FNO2/c1-14-10-4-3-8(5-11(10)15-2)9(6-12)7-13/h3-6H,7,13H2,1-2H3/b9-6-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50038934 (CHEMBL65156 | N-(9,10,10-Trioxo-9,10-dihydro-10lam...) Show SMILES CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1S2(=O)=O Show InChI InChI=1S/C15H11NO4S/c1-9(17)16-10-6-7-14-12(8-10)15(18)11-4-2-3-5-13(11)21(14,19)20/h2-8H,1H3,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50038942 (CHEMBL63458 | N-(9,10,10-Trioxo-9,10-dihydro-10lam...) Show SMILES CC(=O)Nc1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1 Show InChI InChI=1S/C15H11NO4S/c1-9(17)16-10-6-7-12-14(8-10)21(19,20)13-5-3-2-4-11(13)15(12)18/h2-8H,1H3,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50038941 (CHEMBL63510 | N-(6-Methyl-9,10,10-trioxo-9,10-dihy...) Show SMILES CC(=O)Nc1ccc2C(=O)c3ccc(C)cc3S(=O)(=O)c2c1 Show InChI InChI=1S/C16H13NO4S/c1-9-3-5-12-14(7-9)22(20,21)15-8-11(17-10(2)18)4-6-13(15)16(12)19/h3-8H,1-2H3,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50038938 (CHEMBL417566 | N-(6-Ethyl-9,10,10-trioxo-9,10-dihy...) Show SMILES CCc1ccc2C(=O)c3ccc(NC(C)=O)cc3S(=O)(=O)c2c1 Show InChI InChI=1S/C17H15NO4S/c1-3-11-4-6-13-15(8-11)23(21,22)16-9-12(18-10(2)19)5-7-14(16)17(13)20/h4-9H,3H2,1-2H3,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50038946 (CHEMBL63141 | N-(9,10,10-Trioxo-6-propyl-9,10-dihy...) Show SMILES CCCc1ccc2C(=O)c3ccc(NC(C)=O)cc3S(=O)(=O)c2c1 Show InChI InChI=1S/C18H17NO4S/c1-3-4-12-5-7-14-16(9-12)24(22,23)17-10-13(19-11(2)20)6-8-15(17)18(14)21/h5-10H,3-4H2,1-2H3,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50611767 (CHEMBL63782) Show SMILES O=CN(C=O)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50038947 (CHEMBL63934 | N-(10,10-Dioxo-10H-10lambda*6*-pheno...) Show SMILES CC(=O)Nc1ccc2Oc3ccccc3S(=O)(=O)c2c1 Show InChI InChI=1S/C14H11NO4S/c1-9(16)15-10-6-7-12-14(8-10)20(17,18)13-5-3-2-4-11(13)19-12/h2-8H,1H3,(H,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50038939 (CHEMBL63678 | N-(5,5-Dioxo-5,10-dihydro-5lambda*6*...) Show SMILES CC(=O)Nc1ccc2Nc3ccccc3S(=O)(=O)c2c1 Show InChI InChI=1S/C14H12N2O3S/c1-9(17)15-10-6-7-12-14(8-10)20(18,19)13-5-3-2-4-11(13)16-12/h2-8,16H,1H3,(H,15,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50428646 (CHEMBL2332175) Show SMILES Oc1ccc(C(=O)\C=C\C=C\c2ccc(Cl)cc2)c(O)c1 Show InChI InChI=1S/C17H13ClO3/c18-13-7-5-12(6-8-13)3-1-2-4-16(20)15-10-9-14(19)11-17(15)21/h1-11,19,21H/b3-1+,4-2+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50029816 (5-Chloro-pyridine-2-carboxylic acid (2-amino-ethyl...) Show SMILES NCCNC(=O)c1ccc(Cl)cn1 Show InChI InChI=1S/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents		n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
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					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50294178 (CHEMBL4160682) Show SMILES Cc1cc(C)c2nc([nH]c2c1)-c1cc2ccccc2n1Cc1ccccc1 Show InChI InChI=1S/C24H21N3/c1-16-12-17(2)23-20(13-16)25-24(26-23)22-14-19-10-6-7-11-21(19)27(22)15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Central University of Punjab Curated by ChEMBL					Assay Description Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis				Eur J Med Chem 146: 206-219 (2018) Article DOI: 10.1016/j.ejmech.2018.01.051 BindingDB Entry DOI: 10.7270/Q20C4Z9J
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50294174 (CHEMBL4170939) Show SMILES O=C(c1ccccc1)c1ccc2[nH]c(nc2c1)-c1cc2ccccc2[nH]1 Show InChI InChI=1S/C22H15N3O/c26-21(14-6-2-1-3-7-14)16-10-11-18-19(13-16)25-22(24-18)20-12-15-8-4-5-9-17(15)23-20/h1-13,23H,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Central University of Punjab Curated by ChEMBL					Assay Description Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis				Eur J Med Chem 146: 206-219 (2018) Article DOI: 10.1016/j.ejmech.2018.01.051 BindingDB Entry DOI: 10.7270/Q20C4Z9J
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50496327 (CHEMBL3126198) Show SMILES N[C@](C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1ccccc1 |r| Show InChI InChI=1S/C27H35N3O/c28-21-22-11-13-26(14-12-22)31-20-6-17-30-18-15-25(16-19-30)27(29,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25H,4-6,9-10,15-20,29H2/t27-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM50496346 (CHEMBL3126196) Show SMILES NC(C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1ccccc1 Show InChI InChI=1S/C27H35N3O/c28-21-22-11-13-26(14-12-22)31-20-6-17-30-18-15-25(16-19-30)27(29,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25H,4-6,9-10,15-20,29H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50294181 (CHEMBL4169456) Show SMILES Brc1ccc2[nH]c(nc2c1)-c1cc2ccccc2n1Cc1ccccc1 Show InChI InChI=1S/C22H16BrN3/c23-17-10-11-18-19(13-17)25-22(24-18)21-12-16-8-4-5-9-20(16)26(21)14-15-6-2-1-3-7-15/h1-13H,14H2,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Central University of Punjab Curated by ChEMBL					Assay Description Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis				Eur J Med Chem 146: 206-219 (2018) Article DOI: 10.1016/j.ejmech.2018.01.051 BindingDB Entry DOI: 10.7270/Q20C4Z9J
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50294182 (CHEMBL4161120) Show SMILES Clc1cc2nc([nH]c2cc1Cl)-c1cc2ccccc2n1Cc1ccccc1 Show InChI InChI=1S/C22H15Cl2N3/c23-16-11-18-19(12-17(16)24)26-22(25-18)21-10-15-8-4-5-9-20(15)27(21)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
Central University of Punjab Curated by ChEMBL					Assay Description Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis				Eur J Med Chem 146: 206-219 (2018) Article DOI: 10.1016/j.ejmech.2018.01.051 BindingDB Entry DOI: 10.7270/Q20C4Z9J
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50294175 (CHEMBL4167567) Show SMILES Brc1ccc2[nH]c(nc2c1)-c1cc2ccccc2[nH]1 Show InChI InChI=1S/C15H10BrN3/c16-10-5-6-12-13(8-10)19-15(18-12)14-7-9-3-1-2-4-11(9)17-14/h1-8,17H,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Central University of Punjab Curated by ChEMBL					Assay Description Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis				Eur J Med Chem 146: 206-219 (2018) Article DOI: 10.1016/j.ejmech.2018.01.051 BindingDB Entry DOI: 10.7270/Q20C4Z9J
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50496331 (CHEMBL3126197) Show SMILES N[C@@](C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1ccccc1 |r| Show InChI InChI=1S/C27H35N3O/c28-21-22-11-13-26(14-12-22)31-20-6-17-30-18-15-25(16-19-30)27(29,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25H,4-6,9-10,15-20,29H2/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50496354 (CHEMBL3126194) Show SMILES O[C@](C1CCN(CCCOc2ccc(cc2)C#N)CC1)(c1cccc(F)c1)c1ccccn1 |r| Show InChI InChI=1S/C27H28FN3O2/c28-24-6-3-5-23(19-24)27(32,26-7-1-2-14-30-26)22-12-16-31(17-13-22)15-4-18-33-25-10-8-21(20-29)9-11-25/h1-3,5-11,14,19,22,32H,4,12-13,15-18H2/t27-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Rattus norvegicus (rat))	BDBM50031048 (3-(4-(trifluoromethyl)phenyl)-5H-indeno[1,2-c]pyri...) Show SMILES FC(F)(F)c1ccc(cc1)-c1cc2C(=O)c3ccccc3-c2nn1 Show InChI InChI=1S/C18H9F3N2O/c19-18(20,21)11-7-5-10(6-8-11)15-9-14-16(23-22-15)12-3-1-2-4-13(12)17(14)24/h1-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50496330 (CHEMBL3126199) Show SMILES NS(=O)(=O)c1ccc(OCCCN2CCC(CC2)C(O)(C2CCCC2)c2ccccn2)cc1 Show InChI InChI=1S/C25H35N3O4S/c26-33(30,31)23-11-9-22(10-12-23)32-19-5-16-28-17-13-21(14-18-28)25(29,20-6-1-2-7-20)24-8-3-4-15-27-24/h3-4,8-12,15,20-21,29H,1-2,5-7,13-14,16-19H2,(H2,26,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM50496345 (CHEMBL3126200) Show SMILES NS(=O)(=O)c1ccc(OCCCN2CCC(CC2)C(O)(c2cccc(F)c2)c2ccccn2)cc1 Show InChI InChI=1S/C26H30FN3O4S/c27-22-6-3-5-21(19-22)26(31,25-7-1-2-14-29-25)20-12-16-30(17-13-20)15-4-18-34-23-8-10-24(11-9-23)35(28,32)33/h1-3,5-11,14,19-20,31H,4,12-13,15-18H2,(H2,28,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50294185 (CHEMBL4168369) Show SMILES Cc1cccc2[nH]c(nc12)-c1cc2ccccc2[nH]1 Show InChI InChI=1S/C16H13N3/c1-10-5-4-8-13-15(10)19-16(18-13)14-9-11-6-2-3-7-12(11)17-14/h2-9,17H,1H3,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	192	n/a	n/a	n/a	n/a	n/a	n/a
Central University of Punjab Curated by ChEMBL					Assay Description Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis				Eur J Med Chem 146: 206-219 (2018) Article DOI: 10.1016/j.ejmech.2018.01.051 BindingDB Entry DOI: 10.7270/Q20C4Z9J
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50496329 (CHEMBL3126201) Show SMILES O[C@@](C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1ccccn1 |r| Show InChI InChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	195	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM50496335 (CHEMBL3126188) Show SMILES OC(C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1cccc(F)c1 Show InChI InChI=1S/C27H33FN2O2/c28-25-8-3-7-24(19-25)27(31,22-5-1-2-6-22)23-13-16-30(17-14-23)15-4-18-32-26-11-9-21(20-29)10-12-26/h3,7-12,19,22-23,31H,1-2,4-6,13-18H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	197	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50294176 (CHEMBL4164124) Show SMILES c1c([nH]c2ccccc12)-c1nc2cccc3cccc([nH]1)c23 Show InChI InChI=1S/C19H13N3/c1-2-8-14-13(5-1)11-17(20-14)19-21-15-9-3-6-12-7-4-10-16(22-19)18(12)15/h1-11,20H,(H,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	202	n/a	n/a	n/a	n/a	n/a	n/a
Central University of Punjab Curated by ChEMBL					Assay Description Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis				Eur J Med Chem 146: 206-219 (2018) Article DOI: 10.1016/j.ejmech.2018.01.051 BindingDB Entry DOI: 10.7270/Q20C4Z9J
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50496341 (CHEMBL3126193) Show SMILES OC(C1CCN(CCCOc2ccc(cc2)C#N)CC1)(c1cccc(F)c1)c1ccccn1 Show InChI InChI=1S/C27H28FN3O2/c28-24-6-3-5-23(19-24)27(32,26-7-1-2-14-30-26)22-12-16-31(17-13-22)15-4-18-33-25-10-8-21(20-29)9-11-25/h1-3,5-11,14,19,22,32H,4,12-13,15-18H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	225	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50496351 (CHEMBL3126190) Show SMILES OC(C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1cccc(Cl)c1 Show InChI InChI=1S/C27H33ClN2O2/c28-25-8-3-7-24(19-25)27(31,22-5-1-2-6-22)23-13-16-30(17-14-23)15-4-18-32-26-11-9-21(20-29)10-12-26/h3,7-12,19,22-23,31H,1-2,4-6,13-18H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	226	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50496333 (CHEMBL3126192) Show SMILES OC(C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1nccs1 Show InChI InChI=1S/C24H31N3O2S/c25-18-19-6-8-22(9-7-19)29-16-3-13-27-14-10-21(11-15-27)24(28,20-4-1-2-5-20)23-26-12-17-30-23/h6-9,12,17,20-21,28H,1-5,10-11,13-16H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	242	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay				J Med Chem 57: 1543-56 (2014) Article DOI: 10.1021/jm401868d BindingDB Entry DOI: 10.7270/Q2XS5ZCB
					More data for this Ligand-Target Pair

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