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BDBM21415 4-Alkyl-4-methoxypiperidine derivative, 8g::4-{4-[(3-chlorophenyl)methyl]-4-methoxypiperidin-1-yl}-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene)sulfonyl]benzamide

SMILES: COC1(Cc2cccc(Cl)c2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O

InChI Key: InChIKey=MSYLNZXHGMUOOS-WJOKGBTCSA-N

Data: 2 KI  1 IC50  3 EC50

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 3 hits for monomerid = 21415   
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
Bcl-2-like protein 1


(Homo sapiens)
BDBM21415
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8g | 4-{4-...)
Show SMILES COC1(Cc2cccc(Cl)c2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C38H44ClN5O6S2/c1-42(2)21-18-31(27-51-33-10-5-4-6-11-33)40-35-17-16-34(25-36(35)44(46)47)52(48,49)41-37(45)29-12-14-32(15-13-29)43-22-19-38(50-3,20-23-43)26-28-8-7-9-30(39)24-28/h4-17,24-25,31,40H,18-23,26-27H2,1-3H3,(H,41,45)/t31-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
<0.5<-12.7 170n/a 250n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)


Article DOI: 10.1021/jm061152t
BindingDB Entry DOI: 10.7270/Q2V69GVV
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM21415
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8g | 4-{4-...)
Show SMILES COC1(Cc2cccc(Cl)c2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C38H44ClN5O6S2/c1-42(2)21-18-31(27-51-33-10-5-4-6-11-33)40-35-17-16-34(25-36(35)44(46)47)52(48,49)41-37(45)29-12-14-32(15-13-29)43-22-19-38(50-3,20-23-43)26-28-8-7-9-30(39)24-28/h4-17,24-25,31,40H,18-23,26-27H2,1-3H3,(H,41,45)/t31-/m1/s1
PDB
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KEGG

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Article
PubMed
n/an/an/an/a 250n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.042
BindingDB Entry DOI: 10.7270/Q20K29TQ
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM21415
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8g | 4-{4-...)
Show SMILES COC1(Cc2cccc(Cl)c2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C38H44ClN5O6S2/c1-42(2)21-18-31(27-51-33-10-5-4-6-11-33)40-35-17-16-34(25-36(35)44(46)47)52(48,49)41-37(45)29-12-14-32(15-13-29)43-22-19-38(50-3,20-23-43)26-28-8-7-9-30(39)24-28/h4-17,24-25,31,40H,18-23,26-27H2,1-3H3,(H,41,45)/t31-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.80n/an/an/a 300n/an/an/an/a



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)


Article DOI: 10.1021/jm061152t
BindingDB Entry DOI: 10.7270/Q2V69GVV
More data for this
Ligand-Target Pair