BDBM50370107 CHEMBL1790728

SMILES: CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)CCSSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC1=O)C(C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)NCN)c1ccc(O)cc1

InChI Key: InChIKey=NBPSKZJBUIXUIP-SJFBFEMRSA-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 = 50370107   

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 (Homo sapiens (Human))	BDBM50370107 (CHEMBL1790728) Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)CCSSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC1=O)C(C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)NCN)c1ccc(O)cc1 Show InChI InChI=1S/C61H73N11O17S2/c1-4-30(2)49-56(83)71-50(31(3)73)57(84)67-42(27-47(63)77)54(81)68-43(28-91-90-23-20-48(78)69-51(58(85)70-49)32-10-13-34(74)14-11-32)59(86)72-22-7-9-44(72)55(82)66-41(53(80)65-29-62)8-5-6-21-64-52(79)33-12-17-37-40(24-33)61(89-60(37)87)38-18-15-35(75)25-45(38)88-46-26-36(76)16-19-39(46)61/h10-19,24-26,30-31,41-44,49-51,73-76H,4-9,20-23,27-29,62H2,1-3H3,(H2,63,77)(H,64,79)(H,65,80)(H,66,82)(H,67,84)(H,68,81)(H,69,78)(H,70,85)(H,71,83)/t30-,31?,41+,42-,43-,44-,49-,50-,51+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Binding affinity for human oxytocin receptor				J Med Chem 45: 2579-88 (2002) BindingDB Entry DOI: 10.7270/Q2W37X10
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50370107 (CHEMBL1790728) Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)CCSSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC1=O)C(C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)NCN)c1ccc(O)cc1 Show InChI InChI=1S/C61H73N11O17S2/c1-4-30(2)49-56(83)71-50(31(3)73)57(84)67-42(27-47(63)77)54(81)68-43(28-91-90-23-20-48(78)69-51(58(85)70-49)32-10-13-34(74)14-11-32)59(86)72-22-7-9-44(72)55(82)66-41(53(80)65-29-62)8-5-6-21-64-52(79)33-12-17-37-40(24-33)61(89-60(37)87)38-18-15-35(75)25-45(38)88-46-26-36(76)16-19-39(46)61/h10-19,24-26,30-31,41-44,49-51,73-76H,4-9,20-23,27-29,62H2,1-3H3,(H2,63,77)(H,64,79)(H,65,80)(H,66,82)(H,67,84)(H,68,81)(H,69,78)(H,70,85)(H,71,83)/t30-,31?,41+,42-,43-,44-,49-,50-,51+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	25.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Binding affinity for human Vasopressin V1a receptor				J Med Chem 45: 2579-88 (2002) BindingDB Entry DOI: 10.7270/Q2W37X10
					More data for this Ligand-Target Pair
Vasopressin V1b receptor (Homo sapiens (Human))	BDBM50370107 (CHEMBL1790728) Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)CCSSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC1=O)C(C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)NCN)c1ccc(O)cc1 Show InChI InChI=1S/C61H73N11O17S2/c1-4-30(2)49-56(83)71-50(31(3)73)57(84)67-42(27-47(63)77)54(81)68-43(28-91-90-23-20-48(78)69-51(58(85)70-49)32-10-13-34(74)14-11-32)59(86)72-22-7-9-44(72)55(82)66-41(53(80)65-29-62)8-5-6-21-64-52(79)33-12-17-37-40(24-33)61(89-60(37)87)38-18-15-35(75)25-45(38)88-46-26-36(76)16-19-39(46)61/h10-19,24-26,30-31,41-44,49-51,73-76H,4-9,20-23,27-29,62H2,1-3H3,(H2,63,77)(H,64,79)(H,65,80)(H,66,82)(H,67,84)(H,68,81)(H,69,78)(H,70,85)(H,71,83)/t30-,31?,41+,42-,43-,44-,49-,50-,51+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Binding affinity towards human Vasopressin V1b receptor				J Med Chem 45: 2579-88 (2002) BindingDB Entry DOI: 10.7270/Q2W37X10
					More data for this Ligand-Target Pair
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM50370107 (CHEMBL1790728) Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)CCSSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC1=O)C(C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)NCN)c1ccc(O)cc1 Show InChI InChI=1S/C61H73N11O17S2/c1-4-30(2)49-56(83)71-50(31(3)73)57(84)67-42(27-47(63)77)54(81)68-43(28-91-90-23-20-48(78)69-51(58(85)70-49)32-10-13-34(74)14-11-32)59(86)72-22-7-9-44(72)55(82)66-41(53(80)65-29-62)8-5-6-21-64-52(79)33-12-17-37-40(24-33)61(89-60(37)87)38-18-15-35(75)25-45(38)88-46-26-36(76)16-19-39(46)61/h10-19,24-26,30-31,41-44,49-51,73-76H,4-9,20-23,27-29,62H2,1-3H3,(H2,63,77)(H,64,79)(H,65,80)(H,66,82)(H,67,84)(H,68,81)(H,69,78)(H,70,85)(H,71,83)/t30-,31?,41+,42-,43-,44-,49-,50-,51+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Binding affinity towards human Vasopressin V2 receptor				J Med Chem 45: 2579-88 (2002) BindingDB Entry DOI: 10.7270/Q2W37X10
					More data for this Ligand-Target Pair