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BDBM184605

E3L007850
Internal ID: BDB007850
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007850/BDB007850.sdf
Basic Properties
Compound ID
E3L007850
Internal ID
BDB007850
Molecular formula
C25H32ClN5O2
Molecular weight
470.017000
Exact mass
469.224453
XLogP
5.3239
TPSA
77.5700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 505.00000000 nM
2 activity record(s) imported
InChIKey
HTFGTGMFHNJNHU-INIZCTEOSA-N
SMILES
CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C1CCC(C)(C)CC1)C(=O)N2c1cccc(Cl)c1
Aliases
BDBM184605 (preferred) (2S)-N-[1-(3-chlorophenyl)-3-(4,4-dimethylcyclohexyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (source_name) BDBM184605 (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:BDBM184605 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:BDBM184605 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM184605 Open - 10.7270/Q2TH8KGK
PubChem CID70980942 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(C1CCC(C)(C)CC1)C(=O)N2c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007850/BDB007850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007850/BDB007850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007850/BDB007850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007850/BDB007850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007850/BDB007850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM184605 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM184605 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1