Binder profile

CHEMBL2402465

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C30H46N2O3

pchembl 6.16

Mol. weight 482.71 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2402465
UniProt (similar protein): P80365
pchembl: 6.160
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.71 Da

LogP (Crippen) 4.92

H-bond donors 4

H-bond acceptors 3

TPSA 81.59 Å²

Rotatable bonds 2

Aromatic rings 0 / 8

Heavy atoms 35

Fraction sp³ C 0.90

Formula C30H46N2O3

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 0 violations

MW ≤ 500 Da 482.7
LogP ≤ 5 4.92
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 81.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)NC56CC7CC(CC(C7)C5)C6)[C@H]4CC[C@]3(C2)[C@@H]1O

InChI

InChI=1S/C30H46N2O3/c1-17-21-12-22(33)24-27(2)6-4-7-28(3,23(27)5-8-30(24,16-21)25(17)34)31-26(35)32-29-13-18-9-19(14-29)11-20(10-18)15-29/h18-25,33-34H,1,4-16H2,2-3H3,(H2,31,32,35)/t18?,19?,20?,21-,22-,23-,24-,25+,27+,28+,29?,30+/m0/s1

InChIKey

OTWYJTIJUNJWDN-NPOGNBAGSA-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 CHEMBL2402465 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2402465”) →

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)