BDBM50240628 CHEMBL4094454

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O

InChI Key: InChIKey=MKIGJWTYIAFGIM-VCPQFANWSA-N

Data: 3 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 3 hits for monomerid = 50240628   

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 V1a receptor (Homo sapiens (Human))	BDBM50240628 (CHEMBL4094454) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C43H66N14O12S2/c1-3-22(2)35-41(68)53-26(12-13-31(44)59)37(64)54-28(19-32(45)60)38(65)55-29(21-71-70-17-14-34(62)51-27(39(66)56-35)18-23-8-10-24(58)11-9-23)42(69)57-16-5-7-30(57)40(67)52-25(6-4-15-49-43(47)48)36(63)50-20-33(46)61/h8-11,22,25-30,35,58H,3-7,12-21H2,1-2H3,(H2,44,59)(H2,45,60)(H2,46,61)(H,50,63)(H,51,62)(H,52,67)(H,53,68)(H,54,64)(H,55,65)(H,56,66)(H4,47,48,49)/t22-,25-,26-,27-,28-,29-,30-,35-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR as...				Bioorg Med Chem Lett 27: 2331-2335 (2017) Article DOI: 10.1016/j.bmcl.2017.04.030 BindingDB Entry DOI: 10.7270/Q2BR8V9Q
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50240628 (CHEMBL4094454) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C43H66N14O12S2/c1-3-22(2)35-41(68)53-26(12-13-31(44)59)37(64)54-28(19-32(45)60)38(65)55-29(21-71-70-17-14-34(62)51-27(39(66)56-35)18-23-8-10-24(58)11-9-23)42(69)57-16-5-7-30(57)40(67)52-25(6-4-15-49-43(47)48)36(63)50-20-33(46)61/h8-11,22,25-30,35,58H,3-7,12-21H2,1-2H3,(H2,44,59)(H2,45,60)(H2,46,61)(H,50,63)(H,51,62)(H,52,67)(H,53,68)(H,54,64)(H,55,65)(H,56,66)(H4,47,48,49)/t22-,25-,26-,27-,28-,29-,30-,35-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay				Bioorg Med Chem Lett 27: 2331-2335 (2017) Article DOI: 10.1016/j.bmcl.2017.04.030 BindingDB Entry DOI: 10.7270/Q2BR8V9Q
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50240628 (CHEMBL4094454) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C43H66N14O12S2/c1-3-22(2)35-41(68)53-26(12-13-31(44)59)37(64)54-28(19-32(45)60)38(65)55-29(21-71-70-17-14-34(62)51-27(39(66)56-35)18-23-8-10-24(58)11-9-23)42(69)57-16-5-7-30(57)40(67)52-25(6-4-15-49-43(47)48)36(63)50-20-33(46)61/h8-11,22,25-30,35,58H,3-7,12-21H2,1-2H3,(H2,44,59)(H2,45,60)(H2,46,61)(H,50,63)(H,51,62)(H,52,67)(H,53,68)(H,54,64)(H,55,65)(H,56,66)(H4,47,48,49)/t22-,25-,26-,27-,28-,29-,30-,35-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	34	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR as...				Bioorg Med Chem Lett 27: 2331-2335 (2017) Article DOI: 10.1016/j.bmcl.2017.04.030 BindingDB Entry DOI: 10.7270/Q2BR8V9Q
					More data for this Ligand-Target Pair