Ligand profile

ZINC335097

Virtual-screening candidate from ZINC.

Bound to: KP13_00162 — ATP-dependent DNA helicase recG

Via homolog UniProt P46063 Formula C₁₃H₁₇NO₃
Tanimoto 0.78
Mol. weight 235.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC335097
UniProt (similar protein)
P46063
Tanimoto
0.778
Target protein
KP13_00162

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.28 Da
LogP (Crippen) 1.60
H-bond donors 1
H-bond acceptors 3
TPSA 47.56 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.46
Formula C₁₃H₁₇NO₃

Drug-likeness

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

Permeability proxy High

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 47.6
  • −1 ≤ LogP ≤ 5 1.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.3
  • LogP ≤ 5 1.60
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 47.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(=O)NC[C@H]2CCCO2)cc1
InChI 
InChI=1S/C13H17NO3/c1-16-11-6-4-10(5-7-11)13(15)14-9-12-3-2-8-17-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)/t12-/m1/s1
InChIKey 
FGHCTPHRJBXBLK-GFCCVEGCSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1448630
Homolog
P46063

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_00162.

PDB 2

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

Ligand PDB entry

ChEMBL 5

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)