Ligand profile

MD7

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

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog PDB 3g0x UniProt Q02127 Formula C₁₉H₁₆N₂O₂
Mol. weight 304.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MD7
PDB
3g0x
UniProt (similar protein)
Q02127
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.35 Da
LogP (Crippen) 4.04
H-bond donors 2
H-bond acceptors 3
TPSA 73.12 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.16
Formula C₁₉H₁₆N₂O₂

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 73.1
  • −1 ≤ LogP ≤ 5 4.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.3
  • LogP ≤ 5 4.04
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 73.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)c2ccc(cc2)NC(=O)C(=C(C3CC3)O)C#N
InChI 
InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)
InChIKey 
CAGGGMPTWTUYHZ-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)