Binder profile

CHEMBL1269877

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C31H50ClNO4

pchembl 7.84

Mol. weight 536.20 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1269877
UniProt (similar protein): P80365
pchembl: 7.840
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 536.20 Da

LogP (Crippen) 6.99

H-bond donors 2

H-bond acceptors 4

TPSA 75.63 Å²

Rotatable bonds 3

Aromatic rings 0 / 5

Heavy atoms 37

Fraction sp³ C 0.87

Formula C31H50ClNO4

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 536.2
LogP ≤ 5 6.99
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 75.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CON[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.Cl

InChI

InChI=1S/C31H49NO4.ClH/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32-36-8)21(33)17-19-20-18-28(4,25(34)35)14-13-27(20,3)15-16-30(19,31)6;/h17,20,22-24,32H,9-16,18H2,1-8H3,(H,34,35);1H/t20-,22-,23-,24+,27+,28-,29-,30+,31+;/m0./s1

InChIKey

TXODRZOEVMJUHR-ZWZLWWNJSA-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 CHEMBL1269877 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1269877”) →

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)