Ligand profile

CHEMBL3923544

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02993 — Galactokinase

Via homolog UniProt P51570 Formula C₂₁H₁₇BrN₄O₂
pchembl 6.12 ~758.6 nM
Mol. weight 437.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3923544
UniProt (similar protein)
P51570
pchembl
6.120 (~758.6 nM)
Target protein
KP13_02993

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 437.30 Da
LogP (Crippen) 4.71
H-bond donors 2
H-bond acceptors 6
TPSA 79.52 Ų
Rotatable bonds 2
Aromatic rings 3 / 5
Heavy atoms 28
Fraction sp³ C 0.19
Formula C₂₁H₁₇BrN₄O₂

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 79.5
  • −1 ≤ LogP ≤ 5 4.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 437.3
  • LogP ≤ 5 4.71
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 79.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CCCC2=C1C(c1ccccc1Br)N=C(Nc1nc3ccccc3o1)N2
InChI 
InChI=1S/C21H17BrN4O2/c22-13-7-2-1-6-12(13)19-18-15(9-5-10-16(18)27)23-20(25-19)26-21-24-14-8-3-4-11-17(14)28-21/h1-4,6-8,11,19H,5,9-10H2,(H2,23,24,25,26)
InChIKey 
VUFDFCYCGQYQBF-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
435724
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)