Binder profile

CHEMBL382614

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C38H52O6

pchembl 6.55

Mol. weight 604.83 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL382614
UniProt (similar protein): P80365
pchembl: 6.550
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 604.83 Da

LogP (Crippen) 8.29

H-bond donors 1

H-bond acceptors 5

TPSA 89.90 Å²

Rotatable bonds 4

Aromatic rings 1 / 6

Heavy atoms 44

Fraction sp³ C 0.71

Formula C38H52O6

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 604.8
LogP ≤ 5 8.29
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 89.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

InChI

InChI=1S/C38H52O6/c1-33(2)28-13-16-38(7)30(36(28,5)15-14-29(33)44-27-12-10-9-11-23(27)31(40)41)26(39)21-24-25-22-35(4,32(42)43-8)18-17-34(25,3)19-20-37(24,38)6/h9-12,21,25,28-30H,13-20,22H2,1-8H3,(H,40,41)/t25-,28-,29-,30+,34+,35-,36-,37+,38+/m0/s1

InChIKey

LNZWDWPFTHLSHQ-WFLSRWDRSA-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 CHEMBL382614 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL382614”) →

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)