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BDBM50350893 CHEMBL1817691

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(=O)NO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O

InChI Key: InChIKey=YFMNEBHLLIAEJL-OVCMMVBBSA-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 = 50350893   
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))
BDBM50350893
PNG
(CHEMBL1817691)
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(=O)NO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C42H65N13O12S2/c1-3-22(2)34-41(65)49-26(13-14-33(58)54-67)37(61)51-28(18-31(45)56)38(62)52-29(21-69-68-20-24(44)35(59)50-27(39(63)53-34)17-23-9-5-4-6-10-23)42(66)55-16-8-12-30(55)40(64)48-25(11-7-15-43)36(60)47-19-32(46)57/h4-6,9-10,22,24-30,34,67H,3,7-8,11-21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H,47,60)(H,48,64)(H,49,65)(H,50,59)(H,51,61)(H,52,62)(H,53,63)(H,54,58)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 12n/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)
BDBM50350893
PNG
(CHEMBL1817691)
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(=O)NO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C42H65N13O12S2/c1-3-22(2)34-41(65)49-26(13-14-33(58)54-67)37(61)51-28(18-31(45)56)38(62)52-29(21-69-68-20-24(44)35(59)50-27(39(63)53-34)17-23-9-5-4-6-10-23)42(66)55-16-8-12-30(55)40(64)48-25(11-7-15-43)36(60)47-19-32(46)57/h4-6,9-10,22,24-30,34,67H,3,7-8,11-21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H,47,60)(H,48,64)(H,49,65)(H,50,59)(H,51,61)(H,52,62)(H,53,63)(H,54,58)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/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))
BDBM50350893
PNG
(CHEMBL1817691)
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(=O)NO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C42H65N13O12S2/c1-3-22(2)34-41(65)49-26(13-14-33(58)54-67)37(61)51-28(18-31(45)56)38(62)52-29(21-69-68-20-24(44)35(59)50-27(39(63)53-34)17-23-9-5-4-6-10-23)42(66)55-16-8-12-30(55)40(64)48-25(11-7-15-43)36(60)47-19-32(46)57/h4-6,9-10,22,24-30,34,67H,3,7-8,11-21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H,47,60)(H,48,64)(H,49,65)(H,50,59)(H,51,61)(H,52,62)(H,53,63)(H,54,58)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 170n/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))
BDBM50350893
PNG
(CHEMBL1817691)
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(=O)NO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C42H65N13O12S2/c1-3-22(2)34-41(65)49-26(13-14-33(58)54-67)37(61)51-28(18-31(45)56)38(62)52-29(21-69-68-20-24(44)35(59)50-27(39(63)53-34)17-23-9-5-4-6-10-23)42(66)55-16-8-12-30(55)40(64)48-25(11-7-15-43)36(60)47-19-32(46)57/h4-6,9-10,22,24-30,34,67H,3,7-8,11-21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H,47,60)(H,48,64)(H,49,65)(H,50,59)(H,51,61)(H,52,62)(H,53,63)(H,54,58)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 70n/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