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BDBM21401 4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene)sulfonyl]benzamide::4-Alkyl-4-methoxypiperidine derivative, 8e

SMILES: COC1(Cc2ccccc2)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=XMUXSYFVLMWJFR-WJOKGBTCSA-N

Data: 2 KI  1 IC50  3 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 21401   
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)
BDBM21401
PNG
(4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-{[(2R)-...)
Show SMILES COC1(Cc2ccccc2)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/C38H45N5O6S2/c1-41(2)23-20-31(28-50-33-12-8-5-9-13-33)39-35-19-18-34(26-36(35)43(45)46)51(47,48)40-37(44)30-14-16-32(17-15-30)42-24-21-38(49-3,22-25-42)27-29-10-6-4-7-11-29/h4-19,26,31,39H,20-25,27-28H2,1-3H3,(H,40,44)/t31-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
1.80 -11.9 150n/a 680n/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
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM21401
PNG
(4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-{[(2R)-...)
Show SMILES COC1(Cc2ccccc2)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/C38H45N5O6S2/c1-41(2)23-20-31(28-50-33-12-8-5-9-13-33)39-35-19-18-34(26-36(35)43(45)46)51(47,48)40-37(44)30-14-16-32(17-15-30)42-24-21-38(49-3,22-25-42)27-29-10-6-4-7-11-29/h4-19,26,31,39H,20-25,27-28H2,1-3H3,(H,40,44)/t31-/m1/s1
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UniChem

Similars

Article
PubMed
8.10n/an/an/a 930n/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
Bcl-2-like protein 1


(Homo sapiens)
BDBM21401
PNG
(4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-{[(2R)-...)
Show SMILES COC1(Cc2ccccc2)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/C38H45N5O6S2/c1-41(2)23-20-31(28-50-33-12-8-5-9-13-33)39-35-19-18-34(26-36(35)43(45)46)51(47,48)40-37(44)30-14-16-32(17-15-30)42-24-21-38(49-3,22-25-42)27-29-10-6-4-7-11-29/h4-19,26,31,39H,20-25,27-28H2,1-3H3,(H,40,44)/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
n/an/an/an/a 681n/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