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4-(2-Piperidinyl)-N-5-pyrimidinyl-2-pyrimidinamine

E3L032955
Internal ID: BDB032955
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032955/BDB032955.sdf
Basic Properties
Compound ID
E3L032955
Internal ID
BDB032955
Molecular formula
C13H16N6
Molecular weight
256.313000
Exact mass
256.143645
XLogP
1.8248
TPSA
75.6200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
PJWHWYXNISAFRW-UHFFFAOYSA-N
SMILES
c1ncc(Nc2nccc(C3CCCCN3)n2)cn1
Aliases
BDBM655726 (preferred) 4-(2-Piperidinyl)-N-5-pyrimidinyl-2-pyrimidinamine (source_name) BDBM655726 (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:BDBM655726 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655726 Open - 10.7270/Q22N56JB
PubChem CID110266731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ncc(Nc2nccc(C3CCCCN3)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032955/BDB032955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032955/BDB032955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032955/BDB032955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032955/BDB032955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032955/BDB032955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655726 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1