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BDBM50143268 7-[(S)-2-((R)-Acetylamino)-5-guanidino-pentanoylamino]-6-oxo-octahydro-quinolizine-4-carboxylic acid {(R)-1-[1-carbamoyl-2-((R)-4-chloro-phenyl)-ethylcarbamoyl]-4-ureido-butyl}-amide::CHEMBL3144467

SMILES: [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O

InChI Key: InChIKey=XGPDZNXHEQJDTK-MWUQBCQZSA-N

Data: 4 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 4 hits for monomerid = 50143268   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143268
PNG
(7-[(S)-2-((R)-Acetylamino)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C33H50ClN11O7/c1-18(46)41-22(6-3-15-39-32(36)37)28(48)43-24-14-13-21-5-2-8-26(45(21)31(24)51)30(50)42-23(7-4-16-40-33(38)52)29(49)44-25(27(35)47)17-19-9-11-20(34)12-10-19/h9-12,21-26H,2-8,13-17H2,1H3,(H2,35,47)(H,41,46)(H,42,50)(H,43,48)(H,44,49)(H4,36,37,39)(H3,38,40,52)/t21-,22+,23-,24?,25-,26?/m1/s1
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779n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143268
PNG
(7-[(S)-2-((R)-Acetylamino)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C33H50ClN11O7/c1-18(46)41-22(6-3-15-39-32(36)37)28(48)43-24-14-13-21-5-2-8-26(45(21)31(24)51)30(50)42-23(7-4-16-40-33(38)52)29(49)44-25(27(35)47)17-19-9-11-20(34)12-10-19/h9-12,21-26H,2-8,13-17H2,1H3,(H2,35,47)(H,41,46)(H,42,50)(H,43,48)(H,44,49)(H4,36,37,39)(H3,38,40,52)/t21-,22+,23-,24?,25-,26?/m1/s1
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833n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50143268
PNG
(7-[(S)-2-((R)-Acetylamino)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C33H50ClN11O7/c1-18(46)41-22(6-3-15-39-32(36)37)28(48)43-24-14-13-21-5-2-8-26(45(21)31(24)51)30(50)42-23(7-4-16-40-33(38)52)29(49)44-25(27(35)47)17-19-9-11-20(34)12-10-19/h9-12,21-26H,2-8,13-17H2,1H3,(H2,35,47)(H,41,46)(H,42,50)(H,43,48)(H,44,49)(H4,36,37,39)(H3,38,40,52)/t21-,22+,23-,24?,25-,26?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50143268
PNG
(7-[(S)-2-((R)-Acetylamino)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C33H50ClN11O7/c1-18(46)41-22(6-3-15-39-32(36)37)28(48)43-24-14-13-21-5-2-8-26(45(21)31(24)51)30(50)42-23(7-4-16-40-33(38)52)29(49)44-25(27(35)47)17-19-9-11-20(34)12-10-19/h9-12,21-26H,2-8,13-17H2,1H3,(H2,35,47)(H,41,46)(H,42,50)(H,43,48)(H,44,49)(H4,36,37,39)(H3,38,40,52)/t21-,22+,23-,24?,25-,26?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor delta 1 was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair