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BDBM184600

E3L007845
Internal ID: BDB007845
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007845/BDB007845.sdf
Basic Properties
Compound ID
E3L007845
Internal ID
BDB007845
Molecular formula
C22H26ClN5O2
Molecular weight
427.936000
Exact mass
427.177503
XLogP
4.2977
TPSA
77.5700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 505.00000000 nM
2 activity record(s) imported
InChIKey
YDGFAYJPDUNMEV-AWEZNQCLSA-N
SMILES
CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C1CCCC1)C(=O)N2c1ccc(Cl)cc1
Aliases
BDBM184600 (preferred) (2S)-N-[1-(4-chlorophenyl)-3-cyclopentyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (source_name) BDBM184600 (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:BDBM184600 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:BDBM184600 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM184600 Open - 10.7270/Q2TH8KGK
PubChem CID70980020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C1CCCC1)C(=O)N2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007845/BDB007845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007845/BDB007845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007845/BDB007845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007845/BDB007845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007845/BDB007845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM184600 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM184600 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1