Ligand profile

OGQ

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

Bound to: KP13_05032 — Methylated-DNA--protein-cysteine methyltransferase

Via homolog PDB 6y8p UniProt E5BBQ0 Formula C₃₃H₃₂N₃O₄⁺
Mol. weight 534.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OGQ
PDB
6y8p
UniProt (similar protein)
E5BBQ0
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 534.64 Da
LogP (Crippen) 5.24
H-bond donors 2
H-bond acceptors 4
TPSA 85.79 Ų
Rotatable bonds 6
Aromatic rings 3 / 5
Heavy atoms 40
Fraction sp³ C 0.18
Formula C₃₃H₃₂N₃O₄⁺

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 85.8
  • −1 ≤ LogP ≤ 5 5.24
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 534.6
  • LogP ≤ 5 5.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 85.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C3=C4C=CC(=[N+](C)C)C=C4Oc5c3ccc(c5)N(C)C)C(=O)O
InChI 
InChI=1S/C33H31N3O4/c1-20-6-8-21(9-7-20)19-34-32(37)22-10-13-25(33(38)39)28(16-22)31-26-14-11-23(35(2)3)17-29(26)40-30-18-24(36(4)5)12-15-27(30)31/h6-18H,19H2,1-5H3,(H-,34,37,38,39)/p+1
InChIKey 
VRTFWVCUZQBQCQ-UHFFFAOYSA-O

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
PF01035

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05032.

PDB 2

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)