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BDBM184609

E3L007854
Internal ID: BDB007854
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007854/BDB007854.sdf
Basic Properties
Compound ID
E3L007854
Internal ID
BDB007854
Molecular formula
C24H32ClN5O2
Molecular weight
458.006000
Exact mass
457.224453
XLogP
5.1798
TPSA
77.5700
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 505.00000000 nM
2 activity record(s) imported
InChIKey
LRGDTQNREMKEQE-LYKKTTPLSA-N
SMILES
CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C(C)CC(C)(C)C)C(=O)N2c1cccc(Cl)c1
Aliases
BDBM184609 (preferred) (2S)-N-[1-(3-chlorophenyl)-3-(4,4-dimethylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (source_name) BDBM184609 (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:BDBM184609 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:BDBM184609 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM184609 Open - 10.7270/Q2TH8KGK
PubChem CID71003324 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(C(C)CC(C)(C)C)C(=O)N2c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007854/BDB007854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007854/BDB007854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007854/BDB007854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007854/BDB007854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007854/BDB007854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM184609 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM184609 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1