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BDBM50350860 CHEMBL1817753

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](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC)C(=O)NCC(N)=O

InChI Key: InChIKey=XSBKPDFLYYAOGS-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 = 50350860   
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))
BDBM50350860
PNG
(CHEMBL1817753)
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](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC)C(=O)NCC(N)=O
Show InChI InChI=1S/C42H65N13O11S2/c1-4-22(2)34-41(65)52-28(18-32(45)57)37(61)51-27(17-31(44)56)38(62)53-29(21-68-67-20-24(43)35(59)50-26(39(63)54-34)16-23-10-6-5-7-11-23)42(66)55-15-9-13-30(55)40(64)49-25(12-8-14-47-3)36(60)48-19-33(46)58/h5-7,10-11,22,24-30,34,47H,4,8-9,12-21,43H2,1-3H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,60)(H,49,64)(H,50,59)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/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 65n/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)
BDBM50350860
PNG
(CHEMBL1817753)
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](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC)C(=O)NCC(N)=O
Show InChI InChI=1S/C42H65N13O11S2/c1-4-22(2)34-41(65)52-28(18-32(45)57)37(61)51-27(17-31(44)56)38(62)53-29(21-68-67-20-24(43)35(59)50-26(39(63)54-34)16-23-10-6-5-7-11-23)42(66)55-15-9-13-30(55)40(64)49-25(12-8-14-47-3)36(60)48-19-33(46)58/h5-7,10-11,22,24-30,34,47H,4,8-9,12-21,43H2,1-3H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,60)(H,49,64)(H,50,59)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/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))
BDBM50350860
PNG
(CHEMBL1817753)
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](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC)C(=O)NCC(N)=O
Show InChI InChI=1S/C42H65N13O11S2/c1-4-22(2)34-41(65)52-28(18-32(45)57)37(61)51-27(17-31(44)56)38(62)53-29(21-68-67-20-24(43)35(59)50-26(39(63)54-34)16-23-10-6-5-7-11-23)42(66)55-15-9-13-30(55)40(64)49-25(12-8-14-47-3)36(60)48-19-33(46)58/h5-7,10-11,22,24-30,34,47H,4,8-9,12-21,43H2,1-3H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,60)(H,49,64)(H,50,59)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/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>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))
BDBM50350860
PNG
(CHEMBL1817753)
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](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC)C(=O)NCC(N)=O
Show InChI InChI=1S/C42H65N13O11S2/c1-4-22(2)34-41(65)52-28(18-32(45)57)37(61)51-27(17-31(44)56)38(62)53-29(21-68-67-20-24(43)35(59)50-26(39(63)54-34)16-23-10-6-5-7-11-23)42(66)55-15-9-13-30(55)40(64)49-25(12-8-14-47-3)36(60)48-19-33(46)58/h5-7,10-11,22,24-30,34,47H,4,8-9,12-21,43H2,1-3H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,60)(H,49,64)(H,50,59)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/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 2.40n/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