Binder profile

7Y0

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

Bound to: PA1498 — pyruvate kinase

Via homolog PDB 5x1w UniProt P14618 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
PA1498

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.

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 TPW 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 binders for this protein

Quick navigation to other ligands bound to PA1498.

PDB 9

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

Ligand PDB entry

ChEMBL 69

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)