Binder profile

CHEMBL1689280

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C31H48N2O4

pchembl 7.96

Mol. weight 512.74 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1689280
UniProt (similar protein): P80365
pchembl: 7.960
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 512.74 Da

LogP (Crippen) 5.68

H-bond donors 2

H-bond acceptors 4

TPSA 86.71 Å²

Rotatable bonds 1

Aromatic rings 0 / 5

Heavy atoms 37

Fraction sp³ C 0.84

Formula C31H48N2O4

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 512.7
LogP ≤ 5 5.68
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 1
TPSA ≤ 140 Å² 86.7

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

InChI

InChI=1S/C31H48N2O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(35)32-26)21(34)17-19-20-18-28(4,25(36)33(8)37)14-13-27(20,3)15-16-30(19,31)6/h17,20,22,24,37H,9-16,18H2,1-8H3,(H,32,35)/t20-,22-,24+,27+,28-,29-,30+,31+/m0/s1

InChIKey

AUQXBLHDEASREV-GJIZTULQSA-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 CHEMBL1689280 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1689280”) →

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)