Ligand profile

DH2

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

Bound to: VK055_4546 — 2OG-Fe(II) oxygenase superfamily protein

Via homolog PDB 1gp5 UniProt Q96323 Formula C₁₅H₁₂O₇
Mol. weight 304.25 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
DH2
PDB
1gp5
UniProt (similar protein)
Q96323
Target protein
VK055_4546

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.25 Da
LogP (Crippen) 1.19
H-bond donors 5
H-bond acceptors 7
TPSA 127.45 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.13
Formula C₁₅H₁₂O₇

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 127.5
  • −1 ≤ LogP ≤ 5 1.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.3
  • LogP ≤ 5 1.19
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 127.5
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c(cc1[C@H]2[C@@H](C(=O)c3c(cc(cc3O2)O)O)O)O)O
InChI 
InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1
InChIKey 
CXQWRCVTCMQVQX-CABCVRRESA-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
PF03171

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_4546.

PDB 31

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)