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BDBM83895

E3L003633
Internal ID: BDB003633
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003633/BDB003633.sdf
Basic Properties
Compound ID
E3L003633
Internal ID
BDB003633
Molecular formula
C27H26N6O2
Molecular weight
466.545000
Exact mass
466.211724
XLogP
4.5485
TPSA
100.3300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 4000.00000000 nM
2 activity record(s) imported
InChIKey
IBZUZSMVGJBYIC-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cnn(-c2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)c1N
Aliases
BDBM83895 (preferred) Ethyl 5-amino-1-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate (source_name) BDBM83895 (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:BDBM83895 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83895 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1988334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cnn(-c2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003633/BDB003633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003633/BDB003633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003633/BDB003633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003633/BDB003633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003633/BDB003633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83895 IC50 4000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83895 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1