Binder profile

CHEMBL1689172

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C32H46N2O6

pchembl 7.96

Mol. weight 554.73 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1689172
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 554.73 Da

LogP (Crippen) 6.18

H-bond donors 2

H-bond acceptors 6

TPSA 122.49 Å²

Rotatable bonds 3

Aromatic rings 1 / 6

Heavy atoms 40

Fraction sp³ C 0.81

Formula C32H46N2O6

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 554.7
LogP ≤ 5 6.18
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 122.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC1(C)[C@@H](Oc2noc(=O)[nH]2)CC[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]12

InChI

InChI=1S/C32H46N2O6/c1-27(2)21-8-11-32(7)23(30(21,5)10-9-22(27)39-25-33-26(38)40-34-25)20(35)16-18-19-17-29(4,24(36)37)13-12-28(19,3)14-15-31(18,32)6/h16,19,21-23H,8-15,17H2,1-7H3,(H,36,37)(H,33,34,38)/t19-,21-,22-,23+,28+,29-,30-,31+,32+/m0/s1

InChIKey

KVESHABINXPVER-UOEOWSRYSA-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 CHEMBL1689172 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1689172”) →

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)