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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM21135'   
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))
BDBM21135
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H59N9O10/c1-3-4-15-38(45(64)54-36(25-41(59)60)43(62)53-35(42(49)61)23-28-11-6-5-7-12-28)55(2)47(66)37(24-30-26-50-34-14-9-8-13-32(30)34)52-40(58)27-51-44(63)39-16-10-21-56(39)46(65)33(48)22-29-17-19-31(57)20-18-29/h5-9,11-14,17-20,26,33,35-39,50,57H,3-4,10,15-16,21-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,64)(H,59,60)/t33-,35-,36-,37-,38-,39-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
0.220n/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)


Article DOI: 10.1021/jm050921q
BindingDB Entry DOI: 10.7270/Q24Q7S99
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM21135
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H59N9O10/c1-3-4-15-38(45(64)54-36(25-41(59)60)43(62)53-35(42(49)61)23-28-11-6-5-7-12-28)55(2)47(66)37(24-30-26-50-34-14-9-8-13-32(30)34)52-40(58)27-51-44(63)39-16-10-21-56(39)46(65)33(48)22-29-17-19-31(57)20-18-29/h5-9,11-14,17-20,26,33,35-39,50,57H,3-4,10,15-16,21-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,64)(H,59,60)/t33-,35-,36-,37-,38-,39-/m0/s1
PDB

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UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)


Article DOI: 10.1021/jm050921q
BindingDB Entry DOI: 10.7270/Q24Q7S99
More data for this
Ligand-Target Pair