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BDBM50441344 CHEMBL2431763::US9611224, Example 10

SMILES: COc1ccc2cc(Br)ccc2c1CN1c2ccccc2CC[C@H](NC(=O)[C@@H](N)[C@H](C)O)C1=O

InChI Key: InChIKey=YRFALZLFBOWGKJ-WIRXAFICSA-N

Data: 4 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 4 hits for monomerid = 50441344   
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))
BDBM50441344
PNG
(CHEMBL2431763 | US9611224, Example 10)
Show SMILES COc1ccc2cc(Br)ccc2c1CN1c2ccccc2CC[C@H](NC(=O)[C@@H](N)[C@H](C)O)C1=O
Show InChI InChI=1S/C26H28BrN3O4/c1-15(31)24(28)25(32)29-21-11-7-16-5-3-4-6-22(16)30(26(21)33)14-20-19-10-9-18(27)13-17(19)8-12-23(20)34-2/h3-6,8-10,12-13,15,21,24,31H,7,11,14,28H2,1-2H3,(H,29,32)/t15-,21-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.40E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50441344
PNG
(CHEMBL2431763 | US9611224, Example 10)
Show SMILES COc1ccc2cc(Br)ccc2c1CN1c2ccccc2CC[C@H](NC(=O)[C@@H](N)[C@H](C)O)C1=O
Show InChI InChI=1S/C26H28BrN3O4/c1-15(31)24(28)25(32)29-21-11-7-16-5-3-4-6-22(16)30(26(21)33)14-20-19-10-9-18(27)13-17(19)8-12-23(20)34-2/h3-6,8-10,12-13,15,21,24,31H,7,11,14,28H2,1-2H3,(H,29,32)/t15-,21-,24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
US Patent
n/an/a>5.48E+4n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6 ...


US Patent US9611224 (2017)


Article DOI: 10.1016/j.bmcl.2005.05.116
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50441344
PNG
(CHEMBL2431763 | US9611224, Example 10)
Show SMILES COc1ccc2cc(Br)ccc2c1CN1c2ccccc2CC[C@H](NC(=O)[C@@H](N)[C@H](C)O)C1=O
Show InChI InChI=1S/C26H28BrN3O4/c1-15(31)24(28)25(32)29-21-11-7-16-5-3-4-6-22(16)30(26(21)33)14-20-19-10-9-18(27)13-17(19)8-12-23(20)34-2/h3-6,8-10,12-13,15,21,24,31H,7,11,14,28H2,1-2H3,(H,29,32)/t15-,21-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
US Patent
n/an/a 104n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6 ...


US Patent US9611224 (2017)


Article DOI: 10.1016/j.bmcl.2005.05.116
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441344
PNG
(CHEMBL2431763 | US9611224, Example 10)
Show SMILES COc1ccc2cc(Br)ccc2c1CN1c2ccccc2CC[C@H](NC(=O)[C@@H](N)[C@H](C)O)C1=O
Show InChI InChI=1S/C26H28BrN3O4/c1-15(31)24(28)25(32)29-21-11-7-16-5-3-4-6-22(16)30(26(21)33)14-20-19-10-9-18(27)13-17(19)8-12-23(20)34-2/h3-6,8-10,12-13,15,21,24,31H,7,11,14,28H2,1-2H3,(H,29,32)/t15-,21-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 104n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair