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BDBM50470623 CHEMBL140179

SMILES: OC(=O)c1cc(NC(=O)[C@@H](Cc2ccsc2)NC(=O)C2C(C3c4ccccc4C2c2ccccc32)C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(c1)C(O)=O

InChI Key: InChIKey=RTLHXUFQPJOHPA-SICPTMOISA-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 = 50470623   
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


(MOUSE)
BDBM50470623
PNG
(CHEMBL140179)
Show SMILES OC(=O)c1cc(NC(=O)[C@@H](Cc2ccsc2)NC(=O)C2C(C3c4ccccc4C2c2ccccc32)C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(c1)C(O)=O |wU:9.9,TLB:33:34:19.20:27.22,23:22:19.20:34.29,46:41:48:45.47.44,46:45:48:41.40.42,THB:30:29:19.20:27.22,17:19:27.22:34.29,35:20:27.22:34.29,44:43:40:45.47.46,44:45:40:43.48.42,(14.85,-1.43,;13.52,-.66,;13.5,.89,;12.18,-1.43,;10.84,-.66,;9.52,-1.43,;8.17,-.66,;6.63,-.66,;6.24,.84,;5.55,-1.75,;5.95,-3.26,;7.27,-4.03,;7.43,-5.56,;8.94,-5.88,;9.71,-4.55,;8.68,-3.4,;4.04,-1.37,;2.56,-.97,;3.01,.57,;-2.05,-1.75,;-1.03,-.74,;-1.05,-2.59,;-3.32,-3.16,;-5.02,-2.87,;-6.67,-3.53,;-6.99,-4.56,;-5.45,-5.07,;-3.93,-4.46,;-2.02,-3.9,;.2,-4.4,;1.37,-5.72,;3.33,-5.72,;4,-4.46,;2.72,-3.21,;.91,-3.21,;-.41,.41,;-1.34,1.31,;.72,1.06,;.71,2.38,;1.84,3.05,;2.71,1.96,;3.88,2.44,;3.9,3.8,;3.01,4.83,;4.17,4.44,;4.16,3.16,;5.17,2.09,;3.03,2.74,;1.82,4.35,;9.5,-2.98,;10.84,-3.75,;12.18,-2.98,;11.6,-5.08,;10.89,-6.63,;13.14,-5.08,)|
Show InChI InChI=1S/C44H43N3O7S/c48-39(46-29-16-27(42(51)52)15-28(17-29)43(53)54)34(14-23-9-10-55-21-23)47-41(50)38-36-32-7-3-1-5-30(32)35(31-6-2-4-8-33(31)36)37(38)40(49)45-22-44-18-24-11-25(19-44)13-26(12-24)20-44/h1-10,15-17,21,24-26,34-38H,11-14,18-20,22H2,(H,45,49)(H,46,48)(H,47,50)(H,51,52)(H,53,54)/t24?,25?,26?,34-,35?,36?,37?,38?,44?/m1/s1
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PC cid
PC sid
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Article
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2.30n/an/an/an/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates


J Med Chem 38: 4294-302 (1995)


Article DOI: 10.1021/jm00021a019
BindingDB Entry DOI: 10.7270/Q2930WWV
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50470623
PNG
(CHEMBL140179)
Show SMILES OC(=O)c1cc(NC(=O)[C@@H](Cc2ccsc2)NC(=O)C2C(C3c4ccccc4C2c2ccccc32)C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(c1)C(O)=O |wU:9.9,TLB:33:34:19.20:27.22,23:22:19.20:34.29,46:41:48:45.47.44,46:45:48:41.40.42,THB:30:29:19.20:27.22,17:19:27.22:34.29,35:20:27.22:34.29,44:43:40:45.47.46,44:45:40:43.48.42,(14.85,-1.43,;13.52,-.66,;13.5,.89,;12.18,-1.43,;10.84,-.66,;9.52,-1.43,;8.17,-.66,;6.63,-.66,;6.24,.84,;5.55,-1.75,;5.95,-3.26,;7.27,-4.03,;7.43,-5.56,;8.94,-5.88,;9.71,-4.55,;8.68,-3.4,;4.04,-1.37,;2.56,-.97,;3.01,.57,;-2.05,-1.75,;-1.03,-.74,;-1.05,-2.59,;-3.32,-3.16,;-5.02,-2.87,;-6.67,-3.53,;-6.99,-4.56,;-5.45,-5.07,;-3.93,-4.46,;-2.02,-3.9,;.2,-4.4,;1.37,-5.72,;3.33,-5.72,;4,-4.46,;2.72,-3.21,;.91,-3.21,;-.41,.41,;-1.34,1.31,;.72,1.06,;.71,2.38,;1.84,3.05,;2.71,1.96,;3.88,2.44,;3.9,3.8,;3.01,4.83,;4.17,4.44,;4.16,3.16,;5.17,2.09,;3.03,2.74,;1.82,4.35,;9.5,-2.98,;10.84,-3.75,;12.18,-2.98,;11.6,-5.08,;10.89,-6.63,;13.14,-5.08,)|
Show InChI InChI=1S/C44H43N3O7S/c48-39(46-29-16-27(42(51)52)15-28(17-29)43(53)54)34(14-23-9-10-55-21-23)47-41(50)38-36-32-7-3-1-5-30(32)35(31-6-2-4-8-33(31)36)37(38)40(49)45-22-44-18-24-11-25(19-44)13-26(12-24)20-44/h1-10,15-17,21,24-26,34-38H,11-14,18-20,22H2,(H,45,49)(H,46,48)(H,47,50)(H,51,52)(H,53,54)/t24?,25?,26?,34-,35?,36?,37?,38?,44?/m1/s1
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Article
PubMed
1.82E+3n/an/an/an/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells


J Med Chem 38: 4294-302 (1995)


Article DOI: 10.1021/jm00021a019
BindingDB Entry DOI: 10.7270/Q2930WWV
More data for this
Ligand-Target Pair