Binder profile

ZINC239339034

Virtual-screening candidate from ZINC.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C42H62O16
Tanimoto 1.00
Mol. weight 822.94 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC239339034
UniProt (similar protein)
P80365
Tanimoto
1.000
Target protein
PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 822.94 Da
LogP (Crippen) 2.25
H-bond donors 8
H-bond acceptors 13
TPSA 267.04 Ų
Rotatable bonds 7
Aromatic rings 0 / 7
Heavy atoms 58
Fraction sp³ C 0.86
Formula C42H62O16

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 822.9
  • LogP ≤ 5 2.25
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 267.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C
InChI 
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,34-,35+,38+,39-,40+,41+,42-/m0/s1
InChIKey 
LPLVUJXQOOQHMX-QFQNCTEDSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL441687
Homolog
P80365

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA3330.

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)