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BDBM44327 CHEMBL1618815::MLS-0412169.0001::benzyl N-[(4S)-4-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-5-oxo-5-(2-phenylhydrazinyl)pentyl]carbamate;formic acid::cid_44182247::formic acid;N-[(4S)-4-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]amino]-5-oxo-5-(phenylhydrazo)pentyl]carbamic acid (phenylmethyl) ester::formic acid;N-[(4S)-5-keto-4-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-5-(N'-phenylhydrazino)pentyl]carbamic acid benzyl ester::methanoic acid;(phenylmethyl) N-[(4S)-4-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-5-oxidanylidene-5-(2-phenylhydrazinyl)pentyl]carbamate

SMILES: CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1

InChI Key: InChIKey=NDPUNWNTDHXPHU-OYDLWJJNSA-N

Data: 2 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 44327   
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
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44327
PNG
(CHEMBL1618815 | MLS-0412169.0001 | benzyl N-[(4S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1
Show InChI InChI=1S/C28H40N6O5/c1-19(2)24(32-25(35)20(3)29-4)27(37)31-23(26(36)34-33-22-14-9-6-10-15-22)16-11-17-30-28(38)39-18-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-24,29,33H,11,16-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,35)(H,34,36)/t20-,23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 4253-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.096
BindingDB Entry DOI: 10.7270/Q2BC40ZK
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44327
PNG
(CHEMBL1618815 | MLS-0412169.0001 | benzyl N-[(4S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1
Show InChI InChI=1S/C28H40N6O5/c1-19(2)24(32-25(35)20(3)29-4)27(37)31-23(26(36)34-33-22-14-9-6-10-15-22)16-11-17-30-28(38)39-18-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-24,29,33H,11,16-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,35)(H,34,36)/t20-,23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
9.82E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 4253-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.096
BindingDB Entry DOI: 10.7270/Q2BC40ZK
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44327
PNG
(CHEMBL1618815 | MLS-0412169.0001 | benzyl N-[(4S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1
Show InChI InChI=1S/C28H40N6O5/c1-19(2)24(32-25(35)20(3)29-4)27(37)31-23(26(36)34-33-22-14-9-6-10-15-22)16-11-17-30-28(38)39-18-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-24,29,33H,11,16-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,35)(H,34,36)/t20-,23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 3.70E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2FN14KV
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44327
PNG
(CHEMBL1618815 | MLS-0412169.0001 | benzyl N-[(4S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1
Show InChI InChI=1S/C28H40N6O5/c1-19(2)24(32-25(35)20(3)29-4)27(37)31-23(26(36)34-33-22-14-9-6-10-15-22)16-11-17-30-28(38)39-18-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-24,29,33H,11,16-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,35)(H,34,36)/t20-,23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 2.52E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29W0CWK
More data for this
Ligand-Target Pair