Ligand profile

F0A

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

Bound to: KP13_03600 — putative oxidoreductase

Via homolog PDB 6cgc UniProt P14061 Formula 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
KP13_03600

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.

  • TPSA ≤ 90 Ų 92.8
  • −1 ≤ LogP ≤ 5 4.19
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 Target 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 ligands for this protein

Quick navigation to other ligands bound to KP13_03600.

PDB 12

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)