BDBM301707 US10131692, Compound 39

SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CSC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCc1ccccc1

InChI Key: InChIKey=MUWITFJBIJTDGK-VKDVJWJTSA-N

Data: 5 EC50

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 5 hits for monomerid = 301707   

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 V2 receptor (Homo sapiens (Human))	BDBM301707 (US10131692, Compound 39) Show SMILES CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CSC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C49H65ClN12O9S3/c1-28(2)41-47(70)59-36(23-39(51)63)44(67)60-37(48(71)62-27-73-26-38(62)46(69)57-33(12-6-18-54-49(52)53)42(65)55-24-30-9-4-3-5-10-30)25-72-19-8-13-40(64)56-34(21-29-14-16-31(50)17-15-29)43(66)58-35(45(68)61-41)22-32-11-7-20-74-32/h3-5,7,9-11,14-17,20,28,33-38,41H,6,8,12-13,18-19,21-27H2,1-2H3,(H2,51,63)(H,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)(H4,52,53,54)/t33-,34+,35+,36+,37+,38+,41+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	310	n/a	n/a	n/a	n/a
Ferring B.V. US Patent					Assay Description Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an...				US Patent US10131692 (2018) BindingDB Entry DOI: 10.7270/Q2WQ05TR
					More data for this Ligand-Target Pair
Vasopressin V1b receptor (Homo sapiens (Human))	BDBM301707 (US10131692, Compound 39) Show SMILES CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CSC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C49H65ClN12O9S3/c1-28(2)41-47(70)59-36(23-39(51)63)44(67)60-37(48(71)62-27-73-26-38(62)46(69)57-33(12-6-18-54-49(52)53)42(65)55-24-30-9-4-3-5-10-30)25-72-19-8-13-40(64)56-34(21-29-14-16-31(50)17-15-29)43(66)58-35(45(68)61-41)22-32-11-7-20-74-32/h3-5,7,9-11,14-17,20,28,33-38,41H,6,8,12-13,18-19,21-27H2,1-2H3,(H2,51,63)(H,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)(H4,52,53,54)/t33-,34+,35+,36+,37+,38+,41+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	3.29E+5	n/a	n/a	n/a	n/a
Ferring B.V. US Patent					Assay Description To determine selectivity, compounds were tested in luciferase-based transcriptional reporter gene assays expressing the human V1b receptor (hV1bR). A...				US Patent US10131692 (2018) BindingDB Entry DOI: 10.7270/Q2WQ05TR
					More data for this Ligand-Target Pair
Vasopressin V1b receptor (Homo sapiens (Human))	BDBM301707 (US10131692, Compound 39) Show SMILES CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CSC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C49H65ClN12O9S3/c1-28(2)41-47(70)59-36(23-39(51)63)44(67)60-37(48(71)62-27-73-26-38(62)46(69)57-33(12-6-18-54-49(52)53)42(65)55-24-30-9-4-3-5-10-30)25-72-19-8-13-40(64)56-34(21-29-14-16-31(50)17-15-29)43(66)58-35(45(68)61-41)22-32-11-7-20-74-32/h3-5,7,9-11,14-17,20,28,33-38,41H,6,8,12-13,18-19,21-27H2,1-2H3,(H2,51,63)(H,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)(H4,52,53,54)/t33-,34+,35+,36+,37+,38+,41+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	330	n/a	n/a	n/a	n/a
Ferring Research Institute Inc. Curated by ChEMBL					Assay Description Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay				J Med Chem 62: 4991-5005 (2019) Article DOI: 10.1021/acs.jmedchem.9b00132
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM301707 (US10131692, Compound 39) Show SMILES CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CSC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C49H65ClN12O9S3/c1-28(2)41-47(70)59-36(23-39(51)63)44(67)60-37(48(71)62-27-73-26-38(62)46(69)57-33(12-6-18-54-49(52)53)42(65)55-24-30-9-4-3-5-10-30)25-72-19-8-13-40(64)56-34(21-29-14-16-31(50)17-15-29)43(66)58-35(45(68)61-41)22-32-11-7-20-74-32/h3-5,7,9-11,14-17,20,28,33-38,41H,6,8,12-13,18-19,21-27H2,1-2H3,(H2,51,63)(H,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)(H4,52,53,54)/t33-,34+,35+,36+,37+,38+,41+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	140	n/a	n/a	n/a	n/a
Ferring Research Institute Inc. Curated by ChEMBL					Assay Description Agonist activity at human OTR stably expressed in CHOK1 cells by NFAT-luciferase reporter gene assay				J Med Chem 62: 4991-5005 (2019) Article DOI: 10.1021/acs.jmedchem.9b00132
					More data for this Ligand-Target Pair
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM301707 (US10131692, Compound 39) Show SMILES CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CSC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C49H65ClN12O9S3/c1-28(2)41-47(70)59-36(23-39(51)63)44(67)60-37(48(71)62-27-73-26-38(62)46(69)57-33(12-6-18-54-49(52)53)42(65)55-24-30-9-4-3-5-10-30)25-72-19-8-13-40(64)56-34(21-29-14-16-31(50)17-15-29)43(66)58-35(45(68)61-41)22-32-11-7-20-74-32/h3-5,7,9-11,14-17,20,28,33-38,41H,6,8,12-13,18-19,21-27H2,1-2H3,(H2,51,63)(H,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)(H4,52,53,54)/t33-,34+,35+,36+,37+,38+,41+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.310	n/a	n/a	n/a	n/a
Ferring Research Institute Inc. Curated by ChEMBL					Assay Description Agonist activity at recombinant human V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter ...				J Med Chem 62: 4991-5005 (2019) Article DOI: 10.1021/acs.jmedchem.9b00132
					More data for this Ligand-Target Pair