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Crenolanib

E3L007863
Internal ID: BDB007863
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB007863/BDB007863.sdf
Basic Properties
Compound ID
E3L007863
Internal ID
BDB007863
Molecular formula
C26H29N5O2
Molecular weight
443.551000
Exact mass
443.232125
XLogP
3.9165
TPSA
78.4300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
Kd unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
DYNHJHQFHQTFTP-UHFFFAOYSA-N
SMILES
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
Aliases
BDBM185149 (preferred) Crenolanib (source_name) BDBM185149 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM185149 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185149 Open - 10.7270/Q2154MW8
PubChem CID10366136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007863/BDB007863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007863/BDB007863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007863/BDB007863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007863/BDB007863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007863/BDB007863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM185149 Kd 260 nM Moderate DOI: 10.7270/Q2154MW8 1