Binder profile

CHEMBL86188

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1155 — ribonucleotide-diphosphate reductase subunit beta

Via homolog UniProt P31350 C9H13N5S
pchembl 6.00
Mol. weight 223.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL86188
UniProt (similar protein)
P31350
pchembl
6.000
Target protein
PA1155

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.30 Da
LogP (Crippen) 1.09
H-bond donors 3
H-bond acceptors 4
TPSA 75.66 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.22
Formula C9H13N5S

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.3
  • LogP ≤ 5 1.09
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 75.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNc1ccc(/C=N/N=C(/N)S)nc1
InChI 
InChI=1S/C9H13N5S/c1-2-11-7-3-4-8(12-5-7)6-13-14-9(10)15/h3-6,11H,2H2,1H3,(H3,10,14,15)/b13-6+
InChIKey 
GHKFDDBQHHULJR-AWNIVKPZSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00268

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1155.

PDB 8

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

Ligand PDB entry

ChEMBL 3

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)