Binder profile

ZINC4468778

Virtual-screening candidate from ZINC.

Bound to: PA0552 — phosphoglycerate kinase

Via homolog UniProt Q4GZG4 C16H15N5O7S2

Tanimoto 1.00

Mol. weight 453.46 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC4468778
UniProt (similar protein): Q4GZG4
Tanimoto: 1.000
Target protein: PA0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 453.46 Da

LogP (Crippen) -0.54

H-bond donors 4

H-bond acceptors 10

TPSA 184.51 Å²

Rotatable bonds 8

Aromatic rings 1 / 3

Heavy atoms 30

Fraction sp³ C 0.25

Formula C16H15N5O7S2

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 453.5
LogP ≤ 5 -0.54
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 184.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1

InChI

InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1

InChIKey

OKBVVJOGVLARMR-QSWIMTSFSA-N

Provenance

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

Method: LigQ nearest_k
Query: C04
Homolog: Q4GZG4

External resources

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

ZINC ZINC15 ZINC4468778 →
ZINC ZINC20 ZINC4468778 →
UniProt UniProt Q4GZG4 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC4468778”) →

Other binders for this protein

Quick navigation to other ligands bound to PA0552.

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)