Ligand profile

ILH

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog PDB 2fqi UniProt Q02127 Formula C₂₀H₁₀F₇NO₄
Mol. weight 461.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ILH
PDB
2fqi
UniProt (similar protein)
Q02127
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 461.29 Da
LogP (Crippen) 5.09
H-bond donors 2
H-bond acceptors 3
TPSA 75.63 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.10
Formula C₂₀H₁₀F₇NO₄

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 75.6
  • −1 ≤ LogP ≤ 5 5.09
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 461.3
  • LogP ≤ 5 5.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)OC(F)(F)F)c2c(c(c(c(c2F)F)NC(=O)C3=C(CC=C3)C(=O)O)F)F
InChI 
InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
InChIKey 
ULMUPVXFUDHRGH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01180

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_1513.

PDB 74

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)