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BDBM50413772 CHEMBL508811

SMILES: CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O

InChI Key: InChIKey=HIENMXAWDRUYEL-KDXYNCTASA-N

Data: 1 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50413772   
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
Urotensin II receptor


(Homo sapiens (Human))
BDBM50413772
PNG
(CHEMBL508811)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C57H71N11O12S2/c1-32(2)47(56(77)78)66-54(75)46-31-81-82-57(3,4)48(67-49(70)40(59)26-34-17-21-37(22-18-34)68(79)80)55(76)64-44(27-33-12-6-5-7-13-33)51(72)63-45(29-36-30-60-41-15-9-8-14-39(36)41)53(74)61-42(16-10-11-25-58)50(71)62-43(52(73)65-46)28-35-19-23-38(69)24-20-35/h5-9,12-15,17-24,30,32,40,42-48,60,69H,10-11,16,25-29,31,58-59H2,1-4H3,(H,61,74)(H,62,71)(H,63,72)(H,64,76)(H,65,73)(H,66,75)(H,67,70)(H,77,78)/t40-,42-,43-,44-,45-,46-,47-,48-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
13.5n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting


J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
UTS2R


(RAT)
BDBM50413772
PNG
(CHEMBL508811)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C57H71N11O12S2/c1-32(2)47(56(77)78)66-54(75)46-31-81-82-57(3,4)48(67-49(70)40(59)26-34-17-21-37(22-18-34)68(79)80)55(76)64-44(27-33-12-6-5-7-13-33)51(72)63-45(29-36-30-60-41-15-9-8-14-39(36)41)53(74)61-42(16-10-11-25-58)50(71)62-43(52(73)65-46)28-35-19-23-38(69)24-20-35/h5-9,12-15,17-24,30,32,40,42-48,60,69H,10-11,16,25-29,31,58-59H2,1-4H3,(H,61,74)(H,62,71)(H,63,72)(H,64,76)(H,65,73)(H,66,75)(H,67,70)(H,77,78)/t40-,42-,43-,44-,45-,46-,47-,48-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 72.4n/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction


J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair