BDBM50326719 (S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tolylpiperazin-1-ylsulfonyl)methyl)bicyclo[2.2.1]heptan-2-yl)-4-(methylsulfonyl)butanamide::CHEMBL1253853

SMILES: Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C

InChI Key: InChIKey=MWIASLNTAGRGGA-ZJPWWDJASA-N

Data: 8 KI  4 IC50  1 Kd

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50326719   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Oxytocin receptor (RAT)	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DrugMolDesign Curated by ChEMBL					Assay Description Displacement of [3H]-oxytocin from oxytocin receptor in rat uterus tissue				J Med Chem 53: 6525-38 (2010) Article DOI: 10.1021/jm901812z BindingDB Entry DOI: 10.7270/Q20R9PMZ
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay				Bioorg Med Chem Lett 18: 4278-81 (2008) Article DOI: 10.1016/j.bmcl.2008.06.098 BindingDB Entry DOI: 10.7270/Q28W3D4Z
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Yerkes National Primate Research Center Curated by ChEMBL					Assay Description Binding affinity to human OT receptor				Bioorg Med Chem Lett 23: 902-6 (2013) Article DOI: 10.1016/j.bmcl.2012.10.116 BindingDB Entry DOI: 10.7270/Q29Z9690
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DrugMolDesign Curated by ChEMBL					Assay Description Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue				J Med Chem 53: 6525-38 (2010) Article DOI: 10.1021/jm901812z BindingDB Entry DOI: 10.7270/Q20R9PMZ
					More data for this Ligand-Target Pair
AVPR1A (RAT)	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DrugMolDesign Curated by ChEMBL					Assay Description Displacement of [3H]-vasopressin from vasopressin V1a receptor in rat liver tissue				J Med Chem 53: 6525-38 (2010) Article DOI: 10.1021/jm901812z BindingDB Entry DOI: 10.7270/Q20R9PMZ
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DrugMolDesign Curated by ChEMBL					Assay Description Displacement of [3H]-vasopressin from vasopressin V1a receptor in human liver tissue				J Med Chem 53: 6525-38 (2010) Article DOI: 10.1021/jm901812z BindingDB Entry DOI: 10.7270/Q20R9PMZ
					More data for this Ligand-Target Pair
Vasopressin V2 Receptor (Rattus norvegicus (Rat))	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DrugMolDesign Curated by ChEMBL					Assay Description Displacement of [3H]-vasopressin from vasopressin V2 receptor in rat kidney tissue				J Med Chem 53: 6525-38 (2010) Article DOI: 10.1021/jm901812z BindingDB Entry DOI: 10.7270/Q20R9PMZ
					More data for this Ligand-Target Pair
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	590	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DrugMolDesign Curated by ChEMBL					Assay Description Displacement of [3H]-vasopressin from vasopressin V2 receptor in human kidney tissue				J Med Chem 53: 6525-38 (2010) Article DOI: 10.1021/jm901812z BindingDB Entry DOI: 10.7270/Q20R9PMZ
					More data for this Ligand-Target Pair
Oxytocin receptor (RAT)	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	1.26	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro antagonism of OT-induced uterine contractions,against rat uterus by measuring pA2 value which refers to the negative logarithm of the molar ...				J Med Chem 37: 565-71 (1994) BindingDB Entry DOI: 10.7270/Q21C1VZ0
					More data for this Ligand-Target Pair
AVPR1A (RAT)	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver				J Med Chem 37: 565-71 (1994) BindingDB Entry DOI: 10.7270/Q21C1VZ0
					More data for this Ligand-Target Pair
Oxytocin receptor (RAT)	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
Yerkes National Primate Research Center Curated by ChEMBL					Assay Description Inhibition of rat uterus OT receptor				Bioorg Med Chem Lett 23: 902-6 (2013) Article DOI: 10.1016/j.bmcl.2012.10.116 BindingDB Entry DOI: 10.7270/Q29Z9690
					More data for this Ligand-Target Pair
Oxytocin receptor (RAT)	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-OT from binding to oxytocin receptor of rat uterus				J Med Chem 37: 565-71 (1994) BindingDB Entry DOI: 10.7270/Q21C1VZ0
					More data for this Ligand-Target Pair
Vasopressin V2 Receptor (Rattus norvegicus (Rat))	BDBM50326719 ((S)-2-amino-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tol...) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@]12CC[C@H](C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:34:18.19| Show InChI InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney				J Med Chem 37: 565-71 (1994) BindingDB Entry DOI: 10.7270/Q21C1VZ0
					More data for this Ligand-Target Pair