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BDBM83875

E3L003613
Internal ID: BDB003613
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003613/BDB003613.sdf
Basic Properties
Compound ID
E3L003613
Internal ID
BDB003613
Molecular formula
C22H26N6
Molecular weight
374.492000
Exact mass
374.221895
XLogP
3.7210
TPSA
59.7300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 14400.00000000 nM
2 activity record(s) imported
InChIKey
NAOKADXNRCMONT-UHFFFAOYSA-N
SMILES
c1ccc(C(c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)nc1
Aliases
BDBM83875 (preferred) 2-[(1-cyclohexyltetrazol-5-yl)-pyridin-2-ylmethyl]-3,4-dihydro-1H-isoquinoline (source_name) BDBM83875 (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:BDBM83875 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83875 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID652210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(C(c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003613/BDB003613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003613/BDB003613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003613/BDB003613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003613/BDB003613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003613/BDB003613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83875 IC50 14400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83875 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1