Binder profile

CHEMBL4552641

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1330 — short-chain dehydrogenase

Via homolog UniProt P14061 C24H13F6NO4S2

pchembl 8.32

Mol. weight 557.49 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4552641
UniProt (similar protein): P14061
pchembl: 8.320
Target protein: PA1330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 557.49 Da

LogP (Crippen) 6.59

H-bond donors 2

H-bond acceptors 5

TPSA 83.47 Å²

Rotatable bonds 6

Aromatic rings 4 / 4

Heavy atoms 37

Fraction sp³ C 0.04

Formula C24H13F6NO4S2

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 Fail 2 violations

MW ≤ 500 Da 557.5
LogP ≤ 5 6.59
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 83.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F

InChI

InChI=1S/C24H13F6NO4S2/c25-16-11-14(20(26)23(33)21(16)27)22(32)18-9-8-17(36-18)12-4-3-5-13(10-12)31-37(34,35)19-7-2-1-6-15(19)24(28,29)30/h1-11,31,33H

InChIKey

MMECSDRIPCDVPA-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: ChEMBL
Binding sites: PF00106

External resources

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

ChEMBL ChEMBL compound CHEMBL4552641 →
UniProt UniProt P14061 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4552641”) →

Other binders for this protein

Quick navigation to other ligands bound to PA1330.

PDB 16

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

Ligand PDB entry

ChEMBL 99

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)