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BDBM50350877 CHEMBL1819543

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[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](CCN)C(=O)NCC(N)=O

InChI Key: InChIKey=FKDJWZPMLPQQRV-VIZGXHJBSA-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 = 50350877   
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 V1a receptor


(Homo sapiens (Human))
BDBM50350877
PNG
(CHEMBL1819543)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[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](CCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C41H63N13O11S2/c1-3-21(2)33-40(64)49-24(11-12-30(44)55)36(60)51-27(17-31(45)56)37(61)52-28(20-67-66-19-23(43)34(58)50-26(38(62)53-33)16-22-8-5-4-6-9-22)41(65)54-15-7-10-29(54)39(63)48-25(13-14-42)35(59)47-18-32(46)57/h4-6,8-9,21,23-29,33H,3,7,10-20,42-43H2,1-2H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,59)(H,48,63)(H,49,64)(H,50,58)(H,51,60)(H,52,61)(H,53,62)/t21-,23-,24-,25-,26-,27-,28-,29-,33-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.490n/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
Oxytocin receptor


(HEK293)
BDBM50350877
PNG
(CHEMBL1819543)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[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](CCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C41H63N13O11S2/c1-3-21(2)33-40(64)49-24(11-12-30(44)55)36(60)51-27(17-31(45)56)37(61)52-28(20-67-66-19-23(43)34(58)50-26(38(62)53-33)16-22-8-5-4-6-9-22)41(65)54-15-7-10-29(54)39(63)48-25(13-14-42)35(59)47-18-32(46)57/h4-6,8-9,21,23-29,33H,3,7,10-20,42-43H2,1-2H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,59)(H,48,63)(H,49,64)(H,50,58)(H,51,60)(H,52,61)(H,53,62)/t21-,23-,24-,25-,26-,27-,28-,29-,33-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 9.10n/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))
BDBM50350877
PNG
(CHEMBL1819543)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[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](CCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C41H63N13O11S2/c1-3-21(2)33-40(64)49-24(11-12-30(44)55)36(60)51-27(17-31(45)56)37(61)52-28(20-67-66-19-23(43)34(58)50-26(38(62)53-33)16-22-8-5-4-6-9-22)41(65)54-15-7-10-29(54)39(63)48-25(13-14-42)35(59)47-18-32(46)57/h4-6,8-9,21,23-29,33H,3,7,10-20,42-43H2,1-2H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,59)(H,48,63)(H,49,64)(H,50,58)(H,51,60)(H,52,61)(H,53,62)/t21-,23-,24-,25-,26-,27-,28-,29-,33-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 73n/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 V1b receptor


(Homo sapiens (Human))
BDBM50350877
PNG
(CHEMBL1819543)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[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](CCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C41H63N13O11S2/c1-3-21(2)33-40(64)49-24(11-12-30(44)55)36(60)51-27(17-31(45)56)37(61)52-28(20-67-66-19-23(43)34(58)50-26(38(62)53-33)16-22-8-5-4-6-9-22)41(65)54-15-7-10-29(54)39(63)48-25(13-14-42)35(59)47-18-32(46)57/h4-6,8-9,21,23-29,33H,3,7,10-20,42-43H2,1-2H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,59)(H,48,63)(H,49,64)(H,50,58)(H,51,60)(H,52,61)(H,53,62)/t21-,23-,24-,25-,26-,27-,28-,29-,33-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 26n/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