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BDBM50048692 CHEMBL3315140

SMILES: CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(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](Cc2ccc3ccccc3c2)C(=O)N1)C(O)=O

InChI Key: InChIKey=DQNZFFAOHDGWLA-NDDSTVNGNA-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
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50048692   
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))
BDBM50048692
PNG
(CHEMBL3315140)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(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](Cc2ccc3ccccc3c2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1/C56H70N10O11S2/c1-31(2)46(55(76)77)65-53(74)44-30-78-79-56(3,4)47(66-48(69)38(58)28-45(67)68)54(75)63-41(25-32-14-6-5-7-15-32)50(71)62-43(27-36-29-59-39-19-11-10-18-37(36)39)52(73)60-40(20-12-13-23-57)49(70)61-42(51(72)64-44)26-33-21-22-34-16-8-9-17-35(34)24-33/h5-11,14-19,21-22,24,29,31,38,40-44,46-47,59H,12-13,20,23,25-28,30,57-58H2,1-4H3,(H,60,73)(H,61,70)(H,62,71)(H,63,75)(H,64,72)(H,65,74)(H,66,69)(H,67,68)(H,76,77)/t38-,40-,41-,42-,43-,44-,46-,47+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2n/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 recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method


J Med Chem 57: 5965-74 (2014)


Article DOI: 10.1021/jm500218x
BindingDB Entry DOI: 10.7270/Q2MC91NB
More data for this
Ligand-Target Pair
UTS2R


(RAT)
BDBM50048692
PNG
(CHEMBL3315140)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(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](Cc2ccc3ccccc3c2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1/C56H70N10O11S2/c1-31(2)46(55(76)77)65-53(74)44-30-78-79-56(3,4)47(66-48(69)38(58)28-45(67)68)54(75)63-41(25-32-14-6-5-7-15-32)50(71)62-43(27-36-29-59-39-19-11-10-18-37(36)39)52(73)60-40(20-12-13-23-57)49(70)61-42(51(72)64-44)26-33-21-22-34-16-8-9-17-35(34)24-33/h5-11,14-19,21-22,24,29,31,38,40-44,46-47,59H,12-13,20,23,25-28,30,57-58H2,1-4H3,(H,60,73)(H,61,70)(H,62,71)(H,63,75)(H,64,72)(H,65,74)(H,66,69)(H,67,68)(H,76,77)/t38-,40-,41-,42-,43-,44-,46-,47+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.724n/an/an/an/a



University of Naples"Federico II"

Curated by ChEMBL


Assay Description
Agonist activity at UT receptor in rat aorta assessed as contraction


J Med Chem 57: 5965-74 (2014)


Article DOI: 10.1021/jm500218x
BindingDB Entry DOI: 10.7270/Q2MC91NB
More data for this
Ligand-Target Pair