Ligand profile

ZINC15020073

Virtual-screening candidate from ZINC.

Bound to: KP13_00162 — ATP-dependent DNA helicase recG

Via homolog UniProt P46063 Formula C₂₁H₁₄O₅
Tanimoto 0.78
Mol. weight 346.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15020073
UniProt (similar protein)
P46063
Tanimoto
0.780
Target protein
KP13_00162

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.34 Da
LogP (Crippen) 3.97
H-bond donors 1
H-bond acceptors 5
TPSA 64.99 Ų
Rotatable bonds 1
Aromatic rings 3 / 5
Heavy atoms 26
Fraction sp³ C 0.10
Formula C₂₁H₁₄O₅

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 65.0
  • −1 ≤ LogP ≤ 5 3.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.3
  • LogP ≤ 5 3.97
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 65.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)Oc1cc(O)ccc1[C@]21OC(=O)c2ccccc21
InChI 
InChI=1S/C21H14O5/c1-24-13-7-9-17-19(11-13)25-18-10-12(22)6-8-16(18)21(17)15-5-3-2-4-14(15)20(23)26-21/h2-11,22H,1H3/t21-/m0/s1
InChIKey 
KDXNYSZNOWTPLE-NRFANRHFSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1057
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)