Ligand profile

7Y0

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0327 — pyruvate kinase

Via homolog PDB 5x1w UniProt P14618 Formula C₂₈H₂₂Cl₄N₄O₄
Mol. weight 620.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7Y0
PDB
5x1w
UniProt (similar protein)
P14618
Target protein
VK055_0327

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 620.32 Da
LogP (Crippen) 5.60
H-bond donors 2
H-bond acceptors 6
TPSA 102.20 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 40
Fraction sp³ C 0.14
Formula C₂₈H₂₂Cl₄N₄O₄

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 102.2
  • −1 ≤ LogP ≤ 5 5.60
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 620.3
  • LogP ≤ 5 5.60
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 102.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(c3Cl)Cl)C(=O)c4cccc(c4Cl)Cl
InChI 
InChI=1S/C28H22Cl4N4O4/c1-35-13-15(25(37)17-5-3-7-19(29)23(17)31)11-21(35)27(39)33-9-10-34-28(40)22-12-16(14-36(22)2)26(38)18-6-4-8-20(30)24(18)32/h3-8,11-14H,9-10H2,1-2H3,(H,33,39)(H,34,40)
InChIKey 
JORSMLRHZLRFBN-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
PDB
Binding sites
PF00224

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 10

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

Ligand PDB entry

ChEMBL 68

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)