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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50004435'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50004435
PNG
(3-Acetylamino-N-[1-{1-[({[1-{1-[1-(1-carbamoyl-2-p...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)NCC(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H70N10O17S/c1-5-7-17-38(59-51(74)41(62-52(75)42(27-46(67)68)58-31(3)65)25-33-20-22-35(23-21-33)81-82(78,79)80)49(72)57-30-45(66)64(4)44(26-34-29-56-37-19-13-12-16-36(34)37)54(77)60-39(18-8-6-2)50(73)63-43(28-47(69)70)53(76)61-40(48(55)71)24-32-14-10-9-11-15-32/h9-16,19-23,29,38-44,56H,5-8,17-18,24-28,30H2,1-4H3,(H2,55,71)(H,57,72)(H,58,65)(H,59,74)(H,60,77)(H,61,76)(H,62,75)(H,63,73)(H,67,68)(H,69,70)(H,78,79,80)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 26n/an/an/an/a



Hadassah-University Hospital

Curated by ChEMBL


Assay Description
In vitro smooth muscle contraction activity in guinea pig ileum consists of two or three CCK receptor subtypes


J Med Chem 35: 2806-11 (1992)


Article DOI: 10.1021/jm00093a013
BindingDB Entry DOI: 10.7270/Q28C9V6B
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50004435
PNG
(3-Acetylamino-N-[1-{1-[({[1-{1-[1-(1-carbamoyl-2-p...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)NCC(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H70N10O17S/c1-5-7-17-38(59-51(74)41(62-52(75)42(27-46(67)68)58-31(3)65)25-33-20-22-35(23-21-33)81-82(78,79)80)49(72)57-30-45(66)64(4)44(26-34-29-56-37-19-13-12-16-36(34)37)54(77)60-39(18-8-6-2)50(73)63-43(28-47(69)70)53(76)61-40(48(55)71)24-32-14-10-9-11-15-32/h9-16,19-23,29,38-44,56H,5-8,17-18,24-28,30H2,1-4H3,(H2,55,71)(H,57,72)(H,58,65)(H,59,74)(H,60,77)(H,61,76)(H,62,75)(H,63,73)(H,67,68)(H,69,70)(H,78,79,80)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 265n/an/an/an/a



Hadassah-University Hospital

Curated by ChEMBL


Assay Description
In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype


J Med Chem 35: 2806-11 (1992)


Article DOI: 10.1021/jm00093a013
BindingDB Entry DOI: 10.7270/Q28C9V6B
More data for this
Ligand-Target Pair