Binder profile

CHEMBL1689284

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C30H46N2O3

pchembl 7.35

Mol. weight 482.71 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1689284
UniProt (similar protein): P80365
pchembl: 7.350
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.71 Da

LogP (Crippen) 5.96

H-bond donors 2

H-bond acceptors 3

TPSA 89.26 Å²

Rotatable bonds 1

Aromatic rings 0 / 5

Heavy atoms 35

Fraction sp³ C 0.83

Formula C30H46N2O3

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 482.7
LogP ≤ 5 5.96
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 1
TPSA ≤ 140 Å² 89.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

InChI

InChI=1S/C30H46N2O3/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)34)20(33)16-18-19-17-27(4,32-24(31)35)14-12-26(19,3)13-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H3,31,32,35)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1

InChIKey

OMQVRVGFRSPQIZ-LPXJIFNVSA-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 CHEMBL1689284 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1689284”) →

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)