Binder profile

F0A

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA1330 — short-chain dehydrogenase

Via homolog PDB 6cgc UniProt P14061 C27H33NO4
Mol. weight 435.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F0A
PDB
6cgc
UniProt (similar protein)
P14061
Target protein
PA1330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.56 Da
LogP (Crippen) 4.19
H-bond donors 3
H-bond acceptors 4
TPSA 92.78 Ų
Rotatable bonds 4
Aromatic rings 2 / 5
Heavy atoms 32
Fraction sp³ C 0.52
Formula C27H33NO4

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 Pass 0 violations
  • MW ≤ 500 Da 435.6
  • LogP ≤ 5 4.19
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 92.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O)OC
InChI 
InChI=1S/C27H33NO4/c1-27-9-8-19-20(7-6-16-13-23(29)24(32-2)14-21(16)19)22(27)12-18(25(27)30)11-15-4-3-5-17(10-15)26(28)31/h3-5,10,13-14,18-20,22,25,29-30H,6-9,11-12H2,1-2H3,(H2,28,31)/t18-,19-,20+,22-,25-,27-/m0/s1
InChIKey 
KFWAVTMEQBIVFP-YGIHYSQOSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00106

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1330.

PDB 15

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

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)