Binder profile

ZINC3240648

Virtual-screening candidate from ZINC.

Bound to: PA1498 — pyruvate kinase

Via homolog UniProt P14618 C25H23N3O5S

Tanimoto 0.78

Mol. weight 477.54 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC3240648
UniProt (similar protein): P14618
Tanimoto: 0.785
Target protein: PA1498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 477.54 Da

LogP (Crippen) 3.76

H-bond donors 3

H-bond acceptors 6

TPSA 109.52 Å²

Rotatable bonds 9

Aromatic rings 4 / 4

Heavy atoms 34

Fraction sp³ C 0.16

Formula C25H23N3O5S

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 477.5
LogP ≤ 5 3.76
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 109.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1

InChI

InChI=1S/C25H23N3O5S/c1-32-21-10-5-4-9-19(21)27-23(29)15-33-25(31)20(28-24(30)22-11-6-12-34-22)13-16-14-26-18-8-3-2-7-17(16)18/h2-12,14,20,26H,13,15H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1

InChIKey

DRLQPQVCXSGNKU-FQEVSTJZSA-N

Provenance

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

Method: LigQ nearest_k
Query: CHEMBL1348360
Homolog: P14618

External resources

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

ZINC ZINC15 ZINC3240648 →
ZINC ZINC20 ZINC3240648 →
UniProt UniProt P14618 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC3240648”) →

Other binders for this protein

Quick navigation to other ligands bound to PA1498.

PDB 10

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 49

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

Compound Similarity (Tanimoto)