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BDBM50350841 CHEMBL1817694

SMILES: CCNC(=O)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC

InChI Key: InChIKey=WAWMDLAGJPZNAS-GHDRINTISA-N

Data: 4 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 4 hits for monomerid = 50350841   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50350841
PNG
(CHEMBL1817694)
Show SMILES CCNC(=O)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC
Show InChI InChI=1S/C43H67N13O11S2/c1-4-23(3)35-42(66)53-29(19-34(59)48-5-2)39(63)52-28(18-32(46)57)38(62)54-30(22-69-68-21-25(45)36(60)51-27(40(64)55-35)17-24-11-7-6-8-12-24)43(67)56-16-10-14-31(56)41(65)50-26(13-9-15-44)37(61)49-20-33(47)58/h6-8,11-12,23,25-31,35H,4-5,9-10,13-22,44-45H2,1-3H3,(H2,46,57)(H2,47,58)(H,48,59)(H,49,61)(H,50,65)(H,51,60)(H,52,63)(H,53,66)(H,54,62)(H,55,64)/t23-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 30n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human vasopressin V1b receptor expressed in Flp-In-293 cells by luciferase reporter gene assay


J Med Chem 54: 4388-98 (2011)


Article DOI: 10.1021/jm200278m
BindingDB Entry DOI: 10.7270/Q2JW8F8J
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50350841
PNG
(CHEMBL1817694)
Show SMILES CCNC(=O)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC
Show InChI InChI=1S/C43H67N13O11S2/c1-4-23(3)35-42(66)53-29(19-34(59)48-5-2)39(63)52-28(18-32(46)57)38(62)54-30(22-69-68-21-25(45)36(60)51-27(40(64)55-35)17-24-11-7-6-8-12-24)43(67)56-16-10-14-31(56)41(65)50-26(13-9-15-44)37(61)49-20-33(47)58/h6-8,11-12,23,25-31,35H,4-5,9-10,13-22,44-45H2,1-3H3,(H2,46,57)(H2,47,58)(H,48,59)(H,49,61)(H,50,65)(H,51,60)(H,52,63)(H,53,66)(H,54,62)(H,55,64)/t23-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay


J Med Chem 54: 4388-98 (2011)


Article DOI: 10.1021/jm200278m
BindingDB Entry DOI: 10.7270/Q2JW8F8J
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50350841
PNG
(CHEMBL1817694)
Show SMILES CCNC(=O)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC
Show InChI InChI=1S/C43H67N13O11S2/c1-4-23(3)35-42(66)53-29(19-34(59)48-5-2)39(63)52-28(18-32(46)57)38(62)54-30(22-69-68-21-25(45)36(60)51-27(40(64)55-35)17-24-11-7-6-8-12-24)43(67)56-16-10-14-31(56)41(65)50-26(13-9-15-44)37(61)49-20-33(47)58/h6-8,11-12,23,25-31,35H,4-5,9-10,13-22,44-45H2,1-3H3,(H2,46,57)(H2,47,58)(H,48,59)(H,49,61)(H,50,65)(H,51,60)(H,52,63)(H,53,66)(H,54,62)(H,55,64)/t23-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay


J Med Chem 54: 4388-98 (2011)


Article DOI: 10.1021/jm200278m
BindingDB Entry DOI: 10.7270/Q2JW8F8J
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50350841
PNG
(CHEMBL1817694)
Show SMILES CCNC(=O)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC
Show InChI InChI=1S/C43H67N13O11S2/c1-4-23(3)35-42(66)53-29(19-34(59)48-5-2)39(63)52-28(18-32(46)57)38(62)54-30(22-69-68-21-25(45)36(60)51-27(40(64)55-35)17-24-11-7-6-8-12-24)43(67)56-16-10-14-31(56)41(65)50-26(13-9-15-44)37(61)49-20-33(47)58/h6-8,11-12,23,25-31,35H,4-5,9-10,13-22,44-45H2,1-3H3,(H2,46,57)(H2,47,58)(H,48,59)(H,49,61)(H,50,65)(H,51,60)(H,52,63)(H,53,66)(H,54,62)(H,55,64)/t23-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 5.80n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay


J Med Chem 54: 4388-98 (2011)


Article DOI: 10.1021/jm200278m
BindingDB Entry DOI: 10.7270/Q2JW8F8J
More data for this
Ligand-Target Pair