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BDBM50016424 CHEMBL216677::N-(2-Amino-1-benzyl-ethyl)-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

SMILES: CCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)CC(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(=O)N[C@H](CN)Cc1ccccc1

InChI Key: InChIKey=CLMAOBLWXNBDMB-LXNYBZNESA-N

Data: 2 KI

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50016424   
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)
BDBM50016424
PNG
(CHEMBL216677 | N-(2-Amino-1-benzyl-ethyl)-3-{2-[2-...)
Show SMILES CCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)CC(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(=O)N[C@H](CN)Cc1ccccc1
Show InChI InChI=1S/C60H83N11O16S/c1-6-8-20-43-52(75)65-45(23-15-16-28-62-50(72)32-48(71-59(82)86-60(3,4)5)58(81)68-46(56(79)66-43)30-37-24-26-40(27-25-37)87-88(83,84)85)54(77)69-47(31-38-35-63-42-22-14-13-19-41(38)42)57(80)67-44(21-9-7-2)53(76)70-49(33-51(73)74)55(78)64-39(34-61)29-36-17-11-10-12-18-36/h10-14,17-19,22,24-27,35,39,43-49,63H,6-9,15-16,20-21,23,28-34,61H2,1-5H3,(H,62,72)(H,64,78)(H,65,75)(H,66,79)(H,67,80)(H,68,81)(H,69,77)(H,70,76)(H,71,82)(H,73,74)(H,83,84,85)/t39-,43-,44-,45+,46+,47?,48?,49-/m0/s1
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
120n/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)
BDBM50016424
PNG
(CHEMBL216677 | N-(2-Amino-1-benzyl-ethyl)-3-{2-[2-...)
Show SMILES CCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)CC(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(=O)N[C@H](CN)Cc1ccccc1
Show InChI InChI=1S/C60H83N11O16S/c1-6-8-20-43-52(75)65-45(23-15-16-28-62-50(72)32-48(71-59(82)86-60(3,4)5)58(81)68-46(56(79)66-43)30-37-24-26-40(27-25-37)87-88(83,84)85)54(77)69-47(31-38-35-63-42-22-14-13-19-41(38)42)57(80)67-44(21-9-7-2)53(76)70-49(33-51(73)74)55(78)64-39(34-61)29-36-17-11-10-12-18-36/h10-14,17-19,22,24-27,35,39,43-49,63H,6-9,15-16,20-21,23,28-34,61H2,1-5H3,(H,62,72)(H,64,78)(H,65,75)(H,66,79)(H,67,80)(H,68,81)(H,69,77)(H,70,76)(H,71,82)(H,73,74)(H,83,84,85)/t39-,43-,44-,45+,46+,47?,48?,49-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
1.50E+3n/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