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BDBM21412 4-(4-butyl-4-methoxypiperidin-1-yl)-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene)sulfonyl]benzamide::4-Alkyl-4-methoxypiperidine derivative, 8c

SMILES: CCCCC1(CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O)OC

InChI Key: InChIKey=PKTRSCZRZRTGKO-MUUNZHRXSA-N

Data: 2 KI  1 IC50  2 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 2 hits for monomerid = 21412   
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)
BDBM21412
PNG
(4-(4-butyl-4-methoxypiperidin-1-yl)-N-[(4-{[(2R)-4...)
Show SMILES CCCCC1(CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O)OC
Show InChI InChI=1S/C35H47N5O6S2/c1-5-6-19-35(46-4)20-23-39(24-21-35)29-14-12-27(13-15-29)34(41)37-48(44,45)31-16-17-32(33(25-31)40(42)43)36-28(18-22-38(2)3)26-47-30-10-8-7-9-11-30/h7-17,25,28,36H,5-6,18-24,26H2,1-4H3,(H,37,41)/t28-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.30 -12.1 312n/a 8.00E+3n/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))
BDBM21412
PNG
(4-(4-butyl-4-methoxypiperidin-1-yl)-N-[(4-{[(2R)-4...)
Show SMILES CCCCC1(CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O)OC
Show InChI InChI=1S/C35H47N5O6S2/c1-5-6-19-35(46-4)20-23-39(24-21-35)29-14-12-27(13-15-29)34(41)37-48(44,45)31-16-17-32(33(25-31)40(42)43)36-28(18-22-38(2)3)26-47-30-10-8-7-9-11-30/h7-17,25,28,36H,5-6,18-24,26H2,1-4H3,(H,37,41)/t28-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
20n/an/an/a 3.00E+3n/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