Ligand profile

I30

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0327 — pyruvate kinase

Via homolog UniProt Q6GG09 Formula C₁₆H₁₃BrN₄O₂
pchembl 7.04 ~91.2 nM
Mol. weight 373.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
I30
UniProt (similar protein)
Q6GG09
pchembl
7.040 (~91.2 nM)
Target protein
VK055_0327

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.21 Da
LogP (Crippen) 3.19
H-bond donors 3
H-bond acceptors 4
TPSA 90.37 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.06
Formula C₁₆H₁₃BrN₄O₂

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 90.4
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.2
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 90.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=N\NC(=O)c1cc(ccc1O)Br)/c2[nH]c3ccccc3n2
InChI 
InChI=1S/C16H13BrN4O2/c1-9(15-18-12-4-2-3-5-13(12)19-15)20-21-16(23)11-8-10(17)6-7-14(11)22/h2-8,22H,1H3,(H,18,19)(H,21,23)/b20-9+
InChIKey 
QYPYMNJXDLGLRD-AWQFTUOYSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF02887

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0327.

PDB 11

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

Ligand PDB entry

ChEMBL 67

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)