Ligand profile

CHEMBL3982313

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02993 — Galactokinase

Via homolog UniProt P51570 Formula C₂₀H₁₆BrN₅O₂
pchembl 6.19 ~645.7 nM
Mol. weight 438.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3982313
UniProt (similar protein)
P51570
pchembl
6.190 (~645.7 nM)
Target protein
KP13_02993

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.29 Da
LogP (Crippen) 4.10
H-bond donors 2
H-bond acceptors 7
TPSA 92.41 Ų
Rotatable bonds 2
Aromatic rings 3 / 5
Heavy atoms 28
Fraction sp³ C 0.20
Formula C₂₀H₁₆BrN₅O₂

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 92.4
  • −1 ≤ LogP ≤ 5 4.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 438.3
  • LogP ≤ 5 4.10
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CCCC2=C1C(c1ncccc1Br)N=C(Nc1nc3ccccc3o1)N2
InChI 
InChI=1S/C20H16BrN5O2/c21-11-5-4-10-22-17(11)18-16-13(7-3-8-14(16)27)23-19(25-18)26-20-24-12-6-1-2-9-15(12)28-20/h1-2,4-6,9-10,18H,3,7-8H2,(H2,23,24,25,26)
InChIKey 
WAWXFFMFCHABBA-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
435747
Curation
pdb_similarity_tanimoto
Binding sites
PF00288

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_02993.

PDB 4

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

Ligand PDB entry

ChEMBL 9

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)