Ligand profile

CHEMBL1366942

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02160 — Phosphoglycerate kinase

Via homolog UniProt Q4GZG4 Formula C₂₉H₂₅ClN₂
Mol. weight 436.99 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1366942
UniProt (similar protein)
Q4GZG4
Target protein
KP13_02160

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.99 Da
LogP (Crippen) 3.51
H-bond donors 0
H-bond acceptors 1
TPSA 7.12 Ų
Rotatable bonds 4
Aromatic rings 5 / 5
Heavy atoms 32
Fraction sp³ C 0.07
Formula C₂₉H₂₅ClN₂

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 7.1
  • −1 ≤ LogP ≤ 5 3.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 437.0
  • LogP ≤ 5 3.51
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 7.1
PAINS Alert

Matches PAINS filter: anil_di_alk_B(251). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1ccc(/C=C/c2ccc3c4ccccc4ccc3[n+]2-c2ccccc2)cc1.[Cl-]
InChI 
InChI=1S/C29H25N2.ClH/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25;/h3-21H,1-2H3;1H/q+1;/p-1
InChIKey 
DNBGXCVAILAKLK-UHFFFAOYSA-M

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)