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BDBM655725

E3L032954
Internal ID: BDB032954
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032954/BDB032954.sdf
Basic Properties
Compound ID
E3L032954
Internal ID
BDB032954
Molecular formula
C21H24N6O
Molecular weight
376.464000
Exact mass
376.201159
XLogP
2.0019
TPSA
80.4000
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
PRKGZQUVPXGUAH-UHFFFAOYSA-N
SMILES
Nc1nc(N2CCOCC2)nc2c1CCN(Cc1cccc3cccnc13)C2
Aliases
BDBM655725 (preferred) 2-Morpholino-7-(quinolin-8-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (source_name) BDBM655725 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM655725 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655725 Open - 10.7270/Q22N56JB
PubChem CID92433036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(N2CCOCC2)nc2c1CCN(Cc1cccc3cccnc13)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032954/BDB032954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032954/BDB032954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032954/BDB032954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032954/BDB032954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032954/BDB032954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655725 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1