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BDBM213390

E3L008753
Internal ID: BDB008753
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB008753/BDB008753.sdf
Basic Properties
Compound ID
E3L008753
Internal ID
BDB008753
Molecular formula
C29H25ClN6O2
Molecular weight
525.012000
Exact mass
524.172752
XLogP
4.0868
TPSA
93.8400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
QSAHRARVXJMFLN-QGZVFWFLSA-N
SMILES
CN[C@H](C)C(=O)Nc1cc(-c2cccc3cnn(C)c23)c(Cl)c(C#Cc2ccc3c(ccc(=O)n3C)c2)n1
Aliases
BDBM213390 (preferred) (2R)-N-[5-chloro-4-(1-methylindazol-7-yl)-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide (source_name) BDBM213390 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM213390 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213390 Open - 10.7270/Q2JM28G4
PubChem CID124201790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@H](C)C(=O)Nc1cc(-c2cccc3cnn(C)c23)c(Cl)c(C#Cc2ccc3c(ccc(=O)n3C)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008753/BDB008753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008753/BDB008753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008753/BDB008753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008753/BDB008753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008753/BDB008753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM213390 IC50 10 nM Very high DOI: 10.7270/Q2JM28G4 1