Ligand profile

ZINC8940094

Virtual-screening candidate from ZINC.

Bound to: KP13_03933 — Pirin-like protein

Via homolog UniProt O00625 Formula C₂₀H₂₀N₂O₄
Tanimoto 0.58
Mol. weight 352.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8940094
UniProt (similar protein)
O00625
Tanimoto
0.579
Target protein
KP13_03933

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.39 Da
LogP (Crippen) 2.91
H-bond donors 2
H-bond acceptors 4
TPSA 76.66 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.30
Formula C₂₀H₂₀N₂O₄

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 76.7
  • −1 ≤ LogP ≤ 5 2.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.4
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 76.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2c(c1)OCCO2
InChI 
InChI=1S/C20H20N2O4/c1-12-2-3-13(19(23)21-15-5-6-15)10-16(12)22-20(24)14-4-7-17-18(11-14)26-9-8-25-17/h2-4,7,10-11,15H,5-6,8-9H2,1H3,(H,21,23)(H,22,24)
InChIKey 
FGLYGGSDDZXQHU-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
FJH
Homolog
O00625

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_03933.

PDB 5

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

Ligand PDB entry

ChEMBL 10

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)