Ligand profile

ZINC27021846

Virtual-screening candidate from ZINC.

Bound to: VK055_3667 — pirin-like protein

Via homolog UniProt O00625 Formula C₂₄H₁₈F₂N₂O₆
Tanimoto 0.62
Mol. weight 468.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC27021846
UniProt (similar protein)
O00625
Tanimoto
0.617
Target protein
VK055_3667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 468.41 Da
LogP (Crippen) 4.59
H-bond donors 2
H-bond acceptors 6
TPSA 95.12 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 34
Fraction sp³ C 0.17
Formula C₂₄H₁₈F₂N₂O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 95.1
  • −1 ≤ LogP ≤ 5 4.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 468.4
  • LogP ≤ 5 4.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 95.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1NC(=O)c1ccc2c(c1)OCCO2
InChI 
InChI=1S/C24H18F2N2O6/c1-13-2-3-14(22(29)27-16-5-7-19-21(12-16)34-24(25,26)33-19)10-17(13)28-23(30)15-4-6-18-20(11-15)32-9-8-31-18/h2-7,10-12H,8-9H2,1H3,(H,27,29)(H,28,30)
InChIKey 
NGJXKZVCHAPQPL-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 VK055_3667.

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)