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BDBM519250

E3L022108
Internal ID: BDB022108
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022108/BDB022108.sdf
Basic Properties
Compound ID
E3L022108
Internal ID
BDB022108
Molecular formula
C27H34N6O
Molecular weight
458.610000
Exact mass
458.279410
XLogP
4.1092
TPSA
67.1500
HBA / HBD
5 / 0
Rotatable bonds
9
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 23071.00000000 nM
1 activity record(s) imported
InChIKey
SSBHNAHUOSOOOU-UHFFFAOYSA-N
SMILES
CCN(CC)CCN(CC)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1
Aliases
BDBM519250 (preferred) 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-ethyl-1H-pyrazole-4-carboxamide (source_name) BDBM519250 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM519250 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519250 Open - 10.7270/Q2736V2B
PubChem CID26275873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCN(CC)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022108/BDB022108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022108/BDB022108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022108/BDB022108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022108/BDB022108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022108/BDB022108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519250 IC50 23071 nM Low DOI: 10.7270/Q2736V2B 1