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BDBM40135

E3L001985
Internal ID: BDB001985
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001985/BDB001985.sdf
Basic Properties
Compound ID
E3L001985
Internal ID
BDB001985
Molecular formula
C23H22N2O4
Molecular weight
390.439000
Exact mass
390.157957
XLogP
2.4041
TPSA
80.9000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 11700.00000000 nM
2 activity record(s) imported
InChIKey
JTSFXCSVRWDWED-RELWKKBWSA-N
SMILES
CCCCCCC1=Cc2c/c(=C3/NN=C(c4ccccc4)O3)c(=O)oc2=CC1=O
Aliases
BDBM40135 (preferred) BDBM40135 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM40135 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40135 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC1=Cc2c/c(=C3/NN=C(c4ccccc4)O3)c(=O)oc2=CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001985/BDB001985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001985/BDB001985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001985/BDB001985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001985/BDB001985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001985/BDB001985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40135 IC50 11700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40135 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1