Ligand profile

CHEMBL1368108

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02160 — Phosphoglycerate kinase

Via homolog UniProt Q4GZG4 Formula C₂₁H₂₄N₄O₄
Mol. weight 396.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1368108
UniProt (similar protein)
Q4GZG4
Target protein
KP13_02160

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.45 Da
LogP (Crippen) 1.73
H-bond donors 2
H-bond acceptors 5
TPSA 114.09 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 29
Fraction sp³ C 0.33
Formula C₂₁H₂₄N₄O₄

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 114.1
  • −1 ≤ LogP ≤ 5 1.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.4
  • LogP ≤ 5 1.73
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 114.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1
InChI 
InChI=1S/C21H24N4O4/c1-12(2)19(27)23-15-7-5-6-14(8-15)16-9-21(29-24-16)10-17(18(22)26)25(11-21)20(28)13(3)4/h5-8,17H,1,3,9-11H2,2,4H3,(H2,22,26)(H,23,27)/t17-,21?/m0/s1
InChIKey 
ZTBAYPBTARIWTP-PBVYKCSPSA-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)