Ligand profile

ZINC38961703

Virtual-screening candidate from ZINC.

Bound to: KP13_05521 — putative NADH flavin oxidoreductase

Via homolog UniProt B0JDW3 Formula C₂₄H₁₄O₂
Tanimoto 0.50
Mol. weight 334.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38961703
UniProt (similar protein)
B0JDW3
Tanimoto
0.500
Target protein
KP13_05521

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.37 Da
LogP (Crippen) 4.11
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₂₄H₁₄O₂

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 34.1
  • −1 ≤ LogP ≤ 5 4.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.4
  • LogP ≤ 5 4.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=Cc1ccc(C#Cc2ccc(C#Cc3ccc(C=O)cc3)cc2)cc1
InChI 
InChI=1S/C24H14O2/c25-17-23-13-9-21(10-14-23)7-5-19-1-2-20(4-3-19)6-8-22-11-15-24(18-26)16-12-22/h1-4,9-18H
InChIKey 
UBVTYTLZFMRCCC-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
HBA
Homolog
B0JDW3

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_05521.

PDB 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)