Ligand profile

9BL

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

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog PDB 5zf4 UniProt Q02127 Formula C₁₉H₂₃ClO₅
Mol. weight 366.84 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9BL
PDB
5zf4
UniProt (similar protein)
Q02127
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.84 Da
LogP (Crippen) 4.26
H-bond donors 2
H-bond acceptors 5
TPSA 83.83 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 25
Fraction sp³ C 0.37
Formula C₁₉H₂₃ClO₅

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 83.8
  • −1 ≤ LogP ≤ 5 4.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 366.8
  • LogP ≤ 5 4.26
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 83.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/C(=O)OC)O)C=O
InChI 
InChI=1S/C19H23ClO5/c1-11(6-5-7-12(2)19(24)25-4)8-9-14-17(22)15(10-21)13(3)16(20)18(14)23/h7-8,10,22-23H,5-6,9H2,1-4H3/b11-8+,12-7+
InChIKey 
MGCXWBJRVAUHQF-NFLJZBCPSA-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)