BDBM50145120 3-[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-4-{[(2R)-2-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl]carbamoyl}pyrrolidin-1-yl]carbonyl}-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-10-yl]propanoic acid::CHEMBL411585

SMILES: NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCC(O)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1

InChI Key: InChIKey=NYBROGHBIFFJKW-DZAYMDIMSA-N

Data: 4 KI

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 4 hits for monomerid = 50145120   

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
Vasopressin V1b receptor (Homo sapiens (Human))	BDBM50145120 (3-[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-4...) Show SMILES NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCC(O)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1 Show InChI InChI=1S/C46H63N13O13S2/c47-35(61)22-32-43(70)58-33(45(72)59-18-5-9-34(59)44(71)55-28(8-4-17-51-46(49)50)39(66)52-23-36(48)62)24-74-73-19-16-37(63)53-30(21-26-10-12-27(60)13-11-26)41(68)56-31(20-25-6-2-1-3-7-25)42(69)54-29(40(67)57-32)14-15-38(64)65/h1-3,6-7,10-13,28-34,60H,4-5,8-9,14-24H2,(H2,47,61)(H2,48,62)(H,52,66)(H,53,63)(H,54,69)(H,55,71)(H,56,68)(H,57,67)(H,58,70)(H,64,65)(H4,49,50,51)/t28-,29?,30-,31+,32+,33+,34+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	156	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Ohio Curated by ChEMBL					Assay Description Binding affinity against human vasopressin V1b receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT recepto...				J Med Chem 47: 2375-88 (2004) Article DOI: 10.1021/jm030611c BindingDB Entry DOI: 10.7270/Q2GF0V8C
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50145120 (3-[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-4...) Show SMILES NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCC(O)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1 Show InChI InChI=1S/C46H63N13O13S2/c47-35(61)22-32-43(70)58-33(45(72)59-18-5-9-34(59)44(71)55-28(8-4-17-51-46(49)50)39(66)52-23-36(48)62)24-74-73-19-16-37(63)53-30(21-26-10-12-27(60)13-11-26)41(68)56-31(20-25-6-2-1-3-7-25)42(69)54-29(40(67)57-32)14-15-38(64)65/h1-3,6-7,10-13,28-34,60H,4-5,8-9,14-24H2,(H2,47,61)(H2,48,62)(H,52,66)(H,53,63)(H,54,69)(H,55,71)(H,56,68)(H,57,67)(H,58,70)(H,64,65)(H4,49,50,51)/t28-,29?,30-,31+,32+,33+,34+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	436	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Ohio Curated by ChEMBL					Assay Description Binding affinity against human vasopressin V1a receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT recepto...				J Med Chem 47: 2375-88 (2004) Article DOI: 10.1021/jm030611c BindingDB Entry DOI: 10.7270/Q2GF0V8C
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50145120 (3-[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-4...) Show SMILES NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCC(O)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1 Show InChI InChI=1S/C46H63N13O13S2/c47-35(61)22-32-43(70)58-33(45(72)59-18-5-9-34(59)44(71)55-28(8-4-17-51-46(49)50)39(66)52-23-36(48)62)24-74-73-19-16-37(63)53-30(21-26-10-12-27(60)13-11-26)41(68)56-31(20-25-6-2-1-3-7-25)42(69)54-29(40(67)57-32)14-15-38(64)65/h1-3,6-7,10-13,28-34,60H,4-5,8-9,14-24H2,(H2,47,61)(H2,48,62)(H,52,66)(H,53,63)(H,54,69)(H,55,71)(H,56,68)(H,57,67)(H,58,70)(H,64,65)(H4,49,50,51)/t28-,29?,30-,31+,32+,33+,34+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	664	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Ohio Curated by ChEMBL					Assay Description Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors				J Med Chem 47: 2375-88 (2004) Article DOI: 10.1021/jm030611c BindingDB Entry DOI: 10.7270/Q2GF0V8C
					More data for this Ligand-Target Pair
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM50145120 (3-[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-4...) Show SMILES NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCC(O)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1 Show InChI InChI=1S/C46H63N13O13S2/c47-35(61)22-32-43(70)58-33(45(72)59-18-5-9-34(59)44(71)55-28(8-4-17-51-46(49)50)39(66)52-23-36(48)62)24-74-73-19-16-37(63)53-30(21-26-10-12-27(60)13-11-26)41(68)56-31(20-25-6-2-1-3-7-25)42(69)54-29(40(67)57-32)14-15-38(64)65/h1-3,6-7,10-13,28-34,60H,4-5,8-9,14-24H2,(H2,47,61)(H2,48,62)(H,52,66)(H,53,63)(H,54,69)(H,55,71)(H,56,68)(H,57,67)(H,58,70)(H,64,65)(H4,49,50,51)/t28-,29?,30-,31+,32+,33+,34+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.09E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Ohio Curated by ChEMBL					Assay Description Binding affinity against human vasopressin V2 receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptor...				J Med Chem 47: 2375-88 (2004) Article DOI: 10.1021/jm030611c BindingDB Entry DOI: 10.7270/Q2GF0V8C
					More data for this Ligand-Target Pair