Ligand profile

FGY

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

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog PDB 6cw8 UniProt F8W4B7 Formula C₂₇H₃₅N₅O₆
Mol. weight 525.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FGY
PDB
6cw8
UniProt (similar protein)
F8W4B7
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 525.61 Da
LogP (Crippen) 1.28
H-bond donors 6
H-bond acceptors 6
TPSA 165.73 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 38
Fraction sp³ C 0.37
Formula C₂₇H₃₅N₅O₆

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 165.7
  • −1 ≤ LogP ≤ 5 1.28
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 525.6
  • LogP ≤ 5 1.28
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 165.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c2ccc(cc2)C(=O)NO
InChI 
InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1
InChIKey 
CMINWSPSBRREEO-UWJYYQICSA-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
PF00850

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_03495.

PDB 45

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

Ligand PDB entry

ChEMBL 55

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)