BDBM50407342 CHEMBL415160

SMILES: CN1[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CSSC2(CCCCC2)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O

InChI Key: InChIKey=IJPOCNNFPYKTHF-VFWTTWRZSA-N

Data: 3 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 3 hits for monomerid = 50407342   

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)	BDBM50407342 (CHEMBL415160) Show SMILES CN1[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CSSC2(CCCCC2)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O Show InChI InChI=1S/C52H74N14O12S2/c1-65-39(25-31-14-16-32(67)17-15-31)49(77)63-35(24-30-10-4-2-5-11-30)46(74)60-34(18-19-40(53)68)45(73)62-36(26-41(54)69)47(75)64-37(29-79-80-52(27-43(65)71)20-6-3-7-21-52)50(78)66-23-9-13-38(66)48(76)61-33(12-8-22-58-51(56)57)44(72)59-28-42(55)70/h2,4-5,10-11,14-17,33-39,67H,3,6-9,12-13,18-29H2,1H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,59,72)(H,60,74)(H,61,76)(H,62,73)(H,63,77)(H,64,75)(H4,56,57,58)/t33-,34-,35+,36+,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a
Medical College of Ohio Curated by ChEMBL					Assay Description In vitro activity for the anti-oxytocic activity with out Mg2+				J Med Chem 38: 1762-9 (1995) BindingDB Entry DOI: 10.7270/Q24M95QZ
					More data for this Ligand-Target Pair
Oxytocin receptor (RAT)	BDBM50407342 (CHEMBL415160) Show SMILES CN1[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CSSC2(CCCCC2)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O Show InChI InChI=1S/C52H74N14O12S2/c1-65-39(25-31-14-16-32(67)17-15-31)49(77)63-35(24-30-10-4-2-5-11-30)46(74)60-34(18-19-40(53)68)45(73)62-36(26-41(54)69)47(75)64-37(29-79-80-52(27-43(65)71)20-6-3-7-21-52)50(78)66-23-9-13-38(66)48(76)61-33(12-8-22-58-51(56)57)44(72)59-28-42(55)70/h2,4-5,10-11,14-17,33-39,67H,3,6-9,12-13,18-29H2,1H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,59,72)(H,60,74)(H,61,76)(H,62,73)(H,63,77)(H,64,75)(H4,56,57,58)/t33-,34-,35+,36+,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	57.5	n/a	n/a	n/a	n/a	n/a
Medical College of Ohio Curated by ChEMBL					Assay Description In vitro activity was determinedfor the anti-oxytocic activity with 0.5 mM Mg2+.				J Med Chem 38: 1762-9 (1995) BindingDB Entry DOI: 10.7270/Q24M95QZ
					More data for this Ligand-Target Pair
AVPR1A (RAT)	BDBM50407342 (CHEMBL415160) Show SMILES CN1[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CSSC2(CCCCC2)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O Show InChI InChI=1S/C52H74N14O12S2/c1-65-39(25-31-14-16-32(67)17-15-31)49(77)63-35(24-30-10-4-2-5-11-30)46(74)60-34(18-19-40(53)68)45(73)62-36(26-41(54)69)47(75)64-37(29-79-80-52(27-43(65)71)20-6-3-7-21-52)50(78)66-23-9-13-38(66)48(76)61-33(12-8-22-58-51(56)57)44(72)59-28-42(55)70/h2,4-5,10-11,14-17,33-39,67H,3,6-9,12-13,18-29H2,1H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,59,72)(H,60,74)(H,61,76)(H,62,73)(H,63,77)(H,64,75)(H4,56,57,58)/t33-,34-,35+,36+,37-,38-,39-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a
Medical College of Ohio Curated by ChEMBL					Assay Description Compound was evaluated for the anti-vasopressor activity at V1a receptor. .				J Med Chem 38: 1762-9 (1995) BindingDB Entry DOI: 10.7270/Q24M95QZ
					More data for this Ligand-Target Pair