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Coumarin, 3-amino-4-cyclohexylamino-

E3L003072
Internal ID: BDB003072
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003072/BDB003072.sdf
Basic Properties
Compound ID
E3L003072
Internal ID
BDB003072
Molecular formula
C15H18N2O2
Molecular weight
258.321000
Exact mass
258.136828
XLogP
3.1198
TPSA
68.2600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
YFRHGJUZBYPRIZ-UHFFFAOYSA-N
SMILES
Nc1c(NC2CCCCC2)c2ccccc2oc1=O
Aliases
BDBM59373 (preferred) Coumarin, 3-amino-4-cyclohexylamino- (source_name) BDBM59373 (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:BDBM59373 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59373 Open - 10.7270/Q2HD7T4S
PubChem CID50494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c(NC2CCCCC2)c2ccccc2oc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003072/BDB003072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003072/BDB003072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003072/BDB003072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003072/BDB003072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003072/BDB003072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59373 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1