Ligand profile

RAL

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

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog PDB 2y05 UniProt Q14914 Formula C₂₈H₂₇NO₄S
Mol. weight 473.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
RAL
PDB
2y05
UniProt (similar protein)
Q14914
Target protein
KP13_04479

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 473.59 Da
LogP (Crippen) 6.08
H-bond donors 2
H-bond acceptors 6
TPSA 70.00 Ų
Rotatable bonds 7
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.25
Formula C₂₈H₂₇NO₄S

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 70.0
  • −1 ≤ LogP ≤ 5 6.08
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 473.6
  • LogP ≤ 5 6.08
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 70.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
InChI 
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
InChIKey 
GZUITABIAKMVPG-UHFFFAOYSA-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
PF00107' 'PF16884

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_04479.

PDB 8

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)