Ligand profile

RLK

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

Bound to: KP13_03826 — Phosphoribosylaminoimidazole-succinocarboxamide synthase

Via homolog PDB 7ale UniProt P22234 Formula C₁₉H₂₇BrN₆O₄S
Mol. weight 515.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
RLK
PDB
7ale
UniProt (similar protein)
P22234
Target protein
KP13_03826

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 515.43 Da
LogP (Crippen) 1.68
H-bond donors 2
H-bond acceptors 8
TPSA 125.01 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.47
Formula C₁₉H₂₇BrN₆O₄S

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 125.0
  • −1 ≤ LogP ≤ 5 1.68
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 515.4
  • LogP ≤ 5 1.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 125.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CCCS(=O)(=O)N1CCN(CC1)c2ccc(c(c2)NC(=O)c3coc(n3)N)Br
InChI 
InChI=1S/C19H27BrN6O4S/c1-24(2)6-3-11-31(28,29)26-9-7-25(8-10-26)14-4-5-15(20)16(12-14)22-18(27)17-13-30-19(21)23-17/h4-5,12-13H,3,6-11H2,1-2H3,(H2,21,23)(H,22,27)
InChIKey 
GTJMWLKWMPRNKA-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
PF01259

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_03826.

PDB 6

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

Ligand PDB entry

ChEMBL 24

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)