Binder profile

CHEMBL373257

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1330 — short-chain dehydrogenase

Via homolog UniProt P80365 C26H23F4N5O

pchembl 8.52

Mol. weight 497.50 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL373257
UniProt (similar protein): P80365
pchembl: 8.520
Target protein: PA1330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.50 Da

LogP (Crippen) 6.23

H-bond donors 0

H-bond acceptors 6

TPSA 69.63 Å²

Rotatable bonds 4

Aromatic rings 4 / 7

Heavy atoms 36

Fraction sp³ C 0.38

Formula C26H23F4N5O

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 1 violation

MW ≤ 500 Da 497.5
LogP ≤ 5 6.23
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 69.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2

InChI

InChI=1S/C26H23F4N5O/c1-35-21(18-4-2-3-5-19(18)26(28,29)30)32-33-22(35)24-10-13-25(14-11-24,15-12-24)23-31-20(34-36-23)16-6-8-17(27)9-7-16/h2-9H,10-15H2,1H3

InChIKey

FRKIPPLTMSQJLF-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 CHEMBL373257 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL373257”) →

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)