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BDBM50016422 3-{[9-[2-Amino-3-(4-sulfooxy-phenyl)-propionylamino]-3-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,12tetraaza-cycloheptadecane-17-carbonyl]-amino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid::CHEMBL439699

SMILES: N[C@@H](Cc1ccc(OS(O)(=O)=O)cc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=GETLOJSTWXWZRI-DPCRESECSA-N

Data: 2 KI

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 = 50016422   
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
Cholecystokinin receptor


(Mus musculus-MOUSE)
BDBM50016422
PNG
(3-{[9-[2-Amino-3-(4-sulfooxy-phenyl)-propionylamin...)
Show SMILES N[C@@H](Cc1ccc(OS(O)(=O)=O)cc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H54N10O14S/c46-30(18-26-13-15-28(16-14-26)69-70(66,67)68)41(61)54-35-21-37(56)48-17-7-6-12-32(43(63)55-36(22-39(58)59)45(65)53-33(40(47)60)19-25-8-2-1-3-9-25)52-44(64)34(51-38(57)24-50-42(35)62)20-27-23-49-31-11-5-4-10-29(27)31/h1-5,8-11,13-16,23,30,32-36,49H,6-7,12,17-22,24,46H2,(H2,47,60)(H,48,56)(H,50,62)(H,51,57)(H,52,64)(H,53,65)(H,54,61)(H,55,63)(H,58,59)(H,66,67,68)/t30-,32+,33-,34+,35-,36-/m0/s1
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 962-8 (1987)


BindingDB Entry DOI: 10.7270/Q21J98R1
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50016422
PNG
(3-{[9-[2-Amino-3-(4-sulfooxy-phenyl)-propionylamin...)
Show SMILES N[C@@H](Cc1ccc(OS(O)(=O)=O)cc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H54N10O14S/c46-30(18-26-13-15-28(16-14-26)69-70(66,67)68)41(61)54-35-21-37(56)48-17-7-6-12-32(43(63)55-36(22-39(58)59)45(65)53-33(40(47)60)19-25-8-2-1-3-9-25)52-44(64)34(51-38(57)24-50-42(35)62)20-27-23-49-31-11-5-4-10-29(27)31/h1-5,8-11,13-16,23,30,32-36,49H,6-7,12,17-22,24,46H2,(H2,47,60)(H,48,56)(H,50,62)(H,51,57)(H,52,64)(H,53,65)(H,54,61)(H,55,63)(H,58,59)(H,66,67,68)/t30-,32+,33-,34+,35-,36-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for binding affinity measured by inhibiting [3H]Boc[Nle28,31]CCK27-33 specific binding to Cholecystokinin receptor in rat pancreas membrane...


J Med Chem 30: 962-8 (1987)


BindingDB Entry DOI: 10.7270/Q21J98R1
More data for this
Ligand-Target Pair