Ligand profile

ZINC3286426

Virtual-screening candidate from ZINC.

Bound to: KP13_00162 — ATP-dependent DNA helicase recG

Via homolog UniProt P46063 Formula C₂₃H₂₆N₄O₂S
Tanimoto 0.79
Mol. weight 422.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3286426
UniProt (similar protein)
P46063
Tanimoto
0.786
Target protein
KP13_00162

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.55 Da
LogP (Crippen) 3.94
H-bond donors 1
H-bond acceptors 6
TPSA 69.04 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.35
Formula C₂₃H₂₆N₄O₂S

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 69.0
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.6
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 69.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(-c2nnc(SCC(=O)NC[C@@H]3CCCO3)n2-c2ccc(C)cc2)cc1
InChI 
InChI=1S/C23H26N4O2S/c1-16-5-9-18(10-6-16)22-25-26-23(27(22)19-11-7-17(2)8-12-19)30-15-21(28)24-14-20-4-3-13-29-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKey 
WTRIDLDEIHIRPG-FQEVSTJZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1446521
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)