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BDBM50016423 3-{2-[2-{[9-tert-Butoxycarbonylamino-3-butyl-2,5,8,11-tetraoxo-6-(4-sulfooxy-benzyl)-1,4,7,12tetraaza-cycloheptadecane-17-carbonyl]-amino}-3-(1H-indol-3-yl)-propionylamino]-hexanoylamino}-succinamic acid::CHEMBL3037884

SMILES: CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(O)(=O)=O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(O)=O)C(N)=O

InChI Key: InChIKey=YUGSBOXNBPQYBC-ZJCYNXJXSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50016423   
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)
BDBM50016423
PNG
(3-{2-[2-{[9-tert-Butoxycarbonylamino-3-butyl-2,5,8...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(O)(=O)=O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(O)=O)C(N)=O
Show InChI InChI=1S/C51H72N10O16S/c1-6-8-15-34-44(66)55-36(46(68)60-39(25-30-28-54-33-17-11-10-14-32(30)33)48(70)57-35(16-9-7-2)45(67)58-37(43(52)65)27-42(63)64)18-12-13-23-53-41(62)26-40(61-50(72)76-51(3,4)5)49(71)59-38(47(69)56-34)24-29-19-21-31(22-20-29)77-78(73,74)75/h10-11,14,17,19-22,28,34-40,54H,6-9,12-13,15-16,18,23-27H2,1-5H3,(H2,52,65)(H,53,62)(H,55,66)(H,56,69)(H,57,70)(H,58,67)(H,59,71)(H,60,68)(H,61,72)(H,63,64)(H,73,74,75)/t34-,35-,36+,37-,38+,39-,40-/m0/s1
MMDB

NCI pathway
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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)
BDBM50016423
PNG
(3-{2-[2-{[9-tert-Butoxycarbonylamino-3-butyl-2,5,8...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(O)(=O)=O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(O)=O)C(N)=O
Show InChI InChI=1S/C51H72N10O16S/c1-6-8-15-34-44(66)55-36(46(68)60-39(25-30-28-54-33-17-11-10-14-32(30)33)48(70)57-35(16-9-7-2)45(67)58-37(43(52)65)27-42(63)64)18-12-13-23-53-41(62)26-40(61-50(72)76-51(3,4)5)49(71)59-38(47(69)56-34)24-29-19-21-31(22-20-29)77-78(73,74)75/h10-11,14,17,19-22,28,34-40,54H,6-9,12-13,15-16,18,23-27H2,1-5H3,(H2,52,65)(H,53,62)(H,55,66)(H,56,69)(H,57,70)(H,58,67)(H,59,71)(H,60,68)(H,61,72)(H,63,64)(H,73,74,75)/t34-,35-,36+,37-,38+,39-,40-/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