Ligand profile

ZINC978442

Virtual-screening candidate from ZINC.

Bound to: VK055_4127 — phosphoglycerate kinase family protein

Via homolog UniProt P07378 Formula C₁₇H₁₆BrN₅O₂
Tanimoto 0.98
Mol. weight 402.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC978442
UniProt (similar protein)
P07378
Tanimoto
0.980
Target protein
VK055_4127

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.25 Da
LogP (Crippen) 2.53
H-bond donors 1
H-bond acceptors 6
TPSA 88.49 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.24
Formula C₁₇H₁₆BrN₅O₂

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 88.5
  • −1 ≤ LogP ≤ 5 2.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.3
  • LogP ≤ 5 2.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 88.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2ccc(Br)cc12
InChI 
InChI=1S/C17H16BrN5O2/c18-11-3-4-13-12(10-11)15(19)21-17(20-13)23-7-5-22(6-8-23)16(24)14-2-1-9-25-14/h1-4,9-10H,5-8H2,(H2,19,20,21)
InChIKey 
MPAIBNCLPBBQKT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1563700
Homolog
P07378

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_4127.

PDB 4

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)