Ligand profile

ZINC33637075

Virtual-screening candidate from ZINC.

Bound to: KP13_01361 — DNA-directed RNA polymerase subunit beta'

Via homolog UniProt P04050 Formula C₁₄H₁₆O
Tanimoto 0.67
Mol. weight 200.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33637075
UniProt (similar protein)
P04050
Tanimoto
0.667
Target protein
KP13_01361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.28 Da
LogP (Crippen) 3.80
H-bond donors 0
H-bond acceptors 1
TPSA 9.23 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.29
Formula C₁₄H₁₆O

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 9.2
  • −1 ≤ LogP ≤ 5 3.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.3
  • LogP ≤ 5 3.80
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 9.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1ccc2cc(OC)ccc2c1
InChI 
InChI=1S/C14H16O/c1-3-4-11-5-6-13-10-14(15-2)8-7-12(13)9-11/h5-10H,3-4H2,1-2H3
InChIKey 
DEMSTJLFNCGWTN-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
AHW
Homolog
P04050

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_01361.

PDB 35

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

Ligand PDB entry

ChEMBL 2

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)