BDBM50368435 CHEMBL1790937

SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O

InChI Key: InChIKey=WCNGAVKBHXZVJO-DGPYOIOTSA-N

Data: 3 KI  4 IC50

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 7 hits for monomerid = 50368435   

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)	BDBM50368435 (CHEMBL1790937) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C40H53N9O6/c1-3-24(2)34-40(55)49-17-9-7-14-33(49)39(54)48-16-8-6-13-31(48)37(52)45-30(20-26-22-41-23-43-26)38(53)47-18-10-15-32(47)36(51)44-29(35(50)46-34)19-25-21-42-28-12-5-4-11-27(25)28/h4-5,11-12,21-24,29-34,42H,3,6-10,13-20H2,1-2H3,(H,41,43)(H,44,51)(H,45,52)(H,46,50)/t24-,29-,30-,31+,32+,33-,34+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats				J Med Chem 35: 3905-18 (1992) BindingDB Entry DOI: 10.7270/Q2K64JP2
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50368435 (CHEMBL1790937) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C40H53N9O6/c1-3-24(2)34-40(55)49-17-9-7-14-33(49)39(54)48-16-8-6-13-31(48)37(52)45-30(20-26-22-41-23-43-26)38(53)47-18-10-15-32(47)36(51)44-29(35(50)46-34)19-25-21-42-28-12-5-4-11-27(25)28/h4-5,11-12,21-24,29-34,42H,3,6-10,13-20H2,1-2H3,(H,41,43)(H,44,51)(H,45,52)(H,46,50)/t24-,29-,30-,31+,32+,33-,34+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women				J Med Chem 35: 3905-18 (1992) BindingDB Entry DOI: 10.7270/Q2K64JP2
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50368435 (CHEMBL1790937) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C40H53N9O6/c1-3-24(2)34-40(55)49-17-9-7-14-33(49)39(54)48-16-8-6-13-31(48)37(52)45-30(20-26-22-41-23-43-26)38(53)47-18-10-15-32(47)36(51)44-29(35(50)46-34)19-25-21-42-28-12-5-4-11-27(25)28/h4-5,11-12,21-24,29-34,42H,3,6-10,13-20H2,1-2H3,(H,41,43)(H,44,51)(H,45,52)(H,46,50)/t24-,29-,30-,31+,32+,33-,34+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from near-term pregnant rhesus m...				J Med Chem 35: 3905-18 (1992) BindingDB Entry DOI: 10.7270/Q2K64JP2
					More data for this Ligand-Target Pair
Vasopressin receptor (Rattus norvegicus (Rat))	BDBM50368435 (CHEMBL1790937) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C40H53N9O6/c1-3-24(2)34-40(55)49-17-9-7-14-33(49)39(54)48-16-8-6-13-31(48)37(52)45-30(20-26-22-41-23-43-26)38(53)47-18-10-15-32(47)36(51)44-29(35(50)46-34)19-25-21-42-28-12-5-4-11-27(25)28/h4-5,11-12,21-24,29-34,42H,3,6-10,13-20H2,1-2H3,(H,41,43)(H,44,51)(H,45,52)(H,46,50)/t24-,29-,30-,31+,32+,33-,34+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards rat liver V1a receptor was determined using [3H]arginine vasopressin as radioligand				J Med Chem 35: 3905-18 (1992) BindingDB Entry DOI: 10.7270/Q2K64JP2
					More data for this Ligand-Target Pair
AVPR1A (RAT)	BDBM50368435 (CHEMBL1790937) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C40H53N9O6/c1-3-24(2)34-40(55)49-17-9-7-14-33(49)39(54)48-16-8-6-13-31(48)37(52)45-30(20-26-22-41-23-43-26)38(53)47-18-10-15-32(47)36(51)44-29(35(50)46-34)19-25-21-42-28-12-5-4-11-27(25)28/h4-5,11-12,21-24,29-34,42H,3,6-10,13-20H2,1-2H3,(H,41,43)(H,44,51)(H,45,52)(H,46,50)/t24-,29-,30-,31+,32+,33-,34+/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.				J Med Chem 35: 3905-18 (1992) BindingDB Entry DOI: 10.7270/Q2K64JP2
					More data for this Ligand-Target Pair
Oxytocin receptor (RAT)	BDBM50368435 (CHEMBL1790937) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C40H53N9O6/c1-3-24(2)34-40(55)49-17-9-7-14-33(49)39(54)48-16-8-6-13-31(48)37(52)45-30(20-26-22-41-23-43-26)38(53)47-18-10-15-32(47)36(51)44-29(35(50)46-34)19-25-21-42-28-12-5-4-11-27(25)28/h4-5,11-12,21-24,29-34,42H,3,6-10,13-20H2,1-2H3,(H,41,43)(H,44,51)(H,45,52)(H,46,50)/t24-,29-,30-,31+,32+,33-,34+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.				J Med Chem 35: 3905-18 (1992) BindingDB Entry DOI: 10.7270/Q2K64JP2
					More data for this Ligand-Target Pair
Vasopressin V2 Receptor (Rattus norvegicus (Rat))	BDBM50368435 (CHEMBL1790937) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C40H53N9O6/c1-3-24(2)34-40(55)49-17-9-7-14-33(49)39(54)48-16-8-6-13-31(48)37(52)45-30(20-26-22-41-23-43-26)38(53)47-18-10-15-32(47)36(51)44-29(35(50)46-34)19-25-21-42-28-12-5-4-11-27(25)28/h4-5,11-12,21-24,29-34,42H,3,6-10,13-20H2,1-2H3,(H,41,43)(H,44,51)(H,45,52)(H,46,50)/t24-,29-,30-,31+,32+,33-,34+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.				J Med Chem 35: 3905-18 (1992) BindingDB Entry DOI: 10.7270/Q2K64JP2
					More data for this Ligand-Target Pair