Ligand profile

ZINC212148859

Virtual-screening candidate from ZINC.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt P54132 Formula C₁₀H₁₁FN₄O₃
Tanimoto 0.79
Mol. weight 254.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC212148859
UniProt (similar protein)
P54132
Tanimoto
0.791
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.22 Da
LogP (Crippen) -0.59
H-bond donors 2
H-bond acceptors 7
TPSA 93.29 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.50
Formula C₁₀H₁₁FN₄O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 93.3
  • −1 ≤ LogP ≤ 5 -0.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.2
  • LogP ≤ 5 -0.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 93.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1F
InChI 
InChI=1S/C10H11FN4O3/c11-7-6(2-16)18-10(8(7)17)15-4-14-5-1-12-3-13-9(5)15/h1,3-4,6-8,10,16-17H,2H2/t6-,7-,8-,10-/m1/s1
InChIKey 
KIAXDTYQUWFQGP-FDDDBJFASA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1399702
Homolog
P54132

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01719.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 24

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)