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BDBM253996

E3L012051
Internal ID: BDB012051
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB012051/BDB012051.sdf
Basic Properties
Compound ID
E3L012051
Internal ID
BDB012051
Molecular formula
C35H31N7O
Molecular weight
565.681000
Exact mass
565.259009
XLogP
5.8780
TPSA
97.1000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
ROMCJEPRVBSBEK-DEOSSOPVSA-N
SMILES
CN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3ccc(C)nc3)nc3cc(C)ccn23)c(C#Cc2ccc3c(C)nccc3c2)n1
Aliases
BDBM253996 (preferred) (2S)-2-(methylamino)-N-[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]propanamide (source_name) BDBM253996 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM253996 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM253996 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM253996 Open - 10.7270/Q24M93G0
PubChem CID118862989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3ccc(C)nc3)nc3cc(C)ccn23)c(C#Cc2ccc3c(C)nccc3c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012051/BDB012051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012051/BDB012051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012051/BDB012051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012051/BDB012051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012051/BDB012051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM253996 IC50 1 nM Very high DOI: 10.7270/Q24M93G0 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM253996 IC50 108 nM Moderate DOI: 10.7270/Q24M93G0 1