Binder profile

CHEMBL2035569

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C30H50O5

pchembl 6.40

Mol. weight 490.73 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2035569
UniProt (similar protein): P80365
pchembl: 6.400
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.73 Da

LogP (Crippen) 5.40

H-bond donors 4

H-bond acceptors 4

TPSA 97.99 Å²

Rotatable bonds 6

Aromatic rings 0 / 5

Heavy atoms 35

Fraction sp³ C 0.97

Formula C30H50O5

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 490.7
LogP ≤ 5 5.40
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 98.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

InChI

InChI=1S/C30H50O5/c1-18(7-10-23(32)26(4,5)35)19-11-14-30(24(33)34)21-9-8-20-25(2,3)22(31)12-13-28(20)17-29(21,28)16-15-27(19,30)6/h18-23,31-32,35H,7-17H2,1-6H3,(H,33,34)/t18-,19-,20+,21-,22+,23-,27-,28-,29+,30+/m1/s1

InChIKey

WDJQHANSLSJHNN-XEPWAXDFSA-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 CHEMBL2035569 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2035569”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3330.

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)