Ligand profile

6RP

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

Bound to: KP13_04541 — Glutathione-binding protein gsiB

Via homolog PDB 5l8d UniProt P33590 Formula C₈H₈N₄O₂
Mol. weight 192.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6RP
PDB
5l8d
UniProt (similar protein)
P33590
Target protein
KP13_04541

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 192.18 Da
LogP (Crippen) 0.21
H-bond donors 1
H-bond acceptors 5
TPSA 72.94 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.12
Formula C₈H₈N₄O₂

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 72.9
  • −1 ≤ LogP ≤ 5 0.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 192.2
  • LogP ≤ 5 0.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cnn(c1)C(C(=O)O)n2cccn2
InChI 
InChI=1S/C8H8N4O2/c13-8(14)7(11-5-1-3-9-11)12-6-2-4-10-12/h1-7H,(H,13,14)
InChIKey 
NJDSSVBTTVUKHM-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
PF00496

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_04541.

PDB 16

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)