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BDBM32587

E3L001580
Internal ID: BDB001580
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB001580/BDB001580.sdf
Basic Properties
Compound ID
E3L001580
Internal ID
BDB001580
Molecular formula
C29H15N7O3
Molecular weight
509.485000
Exact mass
509.123637
XLogP
-0.5812
TPSA
161.9100
HBA / HBD
4 / 0
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 390.00000000 nM
2 activity record(s) imported
InChIKey
IODCIWSAZXOUBZ-FCRIMTMASA-N
SMILES
[C][C][C@H]([N])C(=O)[N][C@@H]1C(=O)N2[C@@H]([C][C][C@@H]1[C]N=C([N])[N])[C][C][C@H]2C(=O)[N][C](c1ccccc1)c1ccccc1
Aliases
BDBM32587 (preferred) BDBM32587 (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:BDBM32587 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM32587 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32587 Open - 10.1016/j.bmc.2009.07.009 PMID: 19620011
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C][C@H]([N])C(=O)[N][C@@H]1C(=O)N2[C@@H]([C][C][C@@H]1[C]N=C([N])[N])[C][C][C@H]2C(=O)[N][C](c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001580/BDB001580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001580/BDB001580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001580/BDB001580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001580/BDB001580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001580/BDB001580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM32587 IC50 4400 nM Low DOI: 10.1016/j.bmc.2009.07.009
PMID: 19620011 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM32587 IC50 390 nM Moderate DOI: 10.1016/j.bmc.2009.07.009
PMID: 19620011 		1