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BDBM44346 CHEMBL1617821::MLS-0412198.0001::benzyl N-[(4S)-4-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-5-(naphthalen-1-ylamino)-5-oxopentyl]carbamate;formic acid::cid_44229022::formic acid;N-[(4S)-4-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]amino]-5-(1-naphthalenylamino)-5-oxopentyl]carbamic acid (phenylmethyl) ester::formic acid;N-[(4S)-5-keto-4-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-5-(1-naphthylamino)pentyl]carbamic acid benzyl ester::methanoic acid;(phenylmethyl) N-[(4S)-4-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-5-(naphthalen-1-ylamino)-5-oxidanylidene-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)Nc1cccc2ccccc12

InChI Key: InChIKey=ZYKUINLWYTZBHX-FAQZDJIUSA-N

Data: 2 KI  1 IC50

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 = 44346   
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))
BDBM44346
PNG
(CHEMBL1617821 | MLS-0412198.0001 | 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)Nc1cccc2ccccc12
Show InChI InChI=1S/C32H41N5O5/c1-21(2)28(37-29(38)22(3)33-4)31(40)36-27(18-11-19-34-32(41)42-20-23-12-6-5-7-13-23)30(39)35-26-17-10-15-24-14-8-9-16-25(24)26/h5-10,12-17,21-22,27-28,33H,11,18-20H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,38)/t22-,27-,28-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
1.94E+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))
BDBM44346
PNG
(CHEMBL1617821 | MLS-0412198.0001 | 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)Nc1cccc2ccccc12
Show InChI InChI=1S/C32H41N5O5/c1-21(2)28(37-29(38)22(3)33-4)31(40)36-27(18-11-19-34-32(41)42-20-23-12-6-5-7-13-23)30(39)35-26-17-10-15-24-14-8-9-16-25(24)26/h5-10,12-17,21-22,27-28,33H,11,18-20H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,38)/t22-,27-,28-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
>3.90E+4n/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))
BDBM44346
PNG
(CHEMBL1617821 | MLS-0412198.0001 | 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)Nc1cccc2ccccc12
Show InChI InChI=1S/C32H41N5O5/c1-21(2)28(37-29(38)22(3)33-4)31(40)36-27(18-11-19-34-32(41)42-20-23-12-6-5-7-13-23)30(39)35-26-17-10-15-24-14-8-9-16-25(24)26/h5-10,12-17,21-22,27-28,33H,11,18-20H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,38)/t22-,27-,28-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

n/an/a 4.10E+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