< Back to small molecule database

Spiro[1,3-dihydroperimidine-2,1'-cycloheptane]

E3L002071
Internal ID: BDB002071
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002071/BDB002071.sdf
Basic Properties
Compound ID
E3L002071
Internal ID
BDB002071
Molecular formula
C17H20N2
Molecular weight
252.361000
Exact mass
252.162649
XLogP
4.7277
TPSA
24.0600
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 6580.00000000 nM
2 activity record(s) imported
InChIKey
DHXWVWPVLLJSRG-UHFFFAOYSA-N
SMILES
c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2
Aliases
BDBM40647 (preferred) Spiro[1,3-dihydroperimidine-2,1'-cycloheptane] (source_name) BDBM40647 (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:BDBM40647 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40647 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID727030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002071/BDB002071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002071/BDB002071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002071/BDB002071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002071/BDB002071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002071/BDB002071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40647 IC50 6580 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40647 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1