Ligand profile

CHEMBL1357911

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02160 — Phosphoglycerate kinase

Via homolog UniProt Q4GZG4 Formula C₁₉H₁₅BrN₄OS
Mol. weight 427.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1357911
UniProt (similar protein)
Q4GZG4
Target protein
KP13_02160

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.33 Da
LogP (Crippen) 4.45
H-bond donors 1
H-bond acceptors 5
TPSA 63.05 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.11
Formula C₁₉H₁₅BrN₄OS

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 63.1
  • −1 ≤ LogP ≤ 5 4.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 427.3
  • LogP ≤ 5 4.45
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 63.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(-c2nc(SCc3ccc(Br)cc3)n3[nH]c(=O)cc3n2)cc1
InChI 
InChI=1S/C19H15BrN4OS/c1-12-2-6-14(7-3-12)18-21-16-10-17(25)23-24(16)19(22-18)26-11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3,(H,23,25)
InChIKey 
XIZSCFJFXQFGGB-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
ChEMBL
Activity
active
Binding sites
PF00162

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_02160.

PDB 3

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

Ligand PDB entry

ChEMBL 99

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)