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BDBM50512893

E3L058532
Internal ID: BDB058532
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB058532/BDB058532.sdf
Basic Properties
Compound ID
E3L058532
Internal ID
BDB058532
Molecular formula
C34H44ClN5O4
Molecular weight
622.210000
Exact mass
621.308183
XLogP
3.9850
TPSA
103.0100
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 6
Activity summary
Kd unknown 2.80000000 nM
2 activity record(s) imported
InChIKey
XDBOAVJEQWZFNY-BJFXKAOASA-N
SMILES
CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@H]2Cc3cc(Cl)ccc3N2C[C@H]1C(=O)N[C@H]1CCOc2ccccc21)C1CCCCC1
Aliases
BDBM50512893 (preferred) BDBM50512893 (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:BDBM50512893 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:BDBM50512893 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512893 Open - 10.1021/acs.jmedchem.8b01668 PMID: 30676015
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@H]2Cc3cc(Cl)ccc3N2C[C@H]1C(=O)N[C@H]1CCOc2ccccc21)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058532/BDB058532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058532/BDB058532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058532/BDB058532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058532/BDB058532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058532/BDB058532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50512893 Kd 2.8 nM Very high DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50512893 Kd 220 nM Moderate DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1