Ligand profile

FJH

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03933 — Pirin-like protein

Via homolog UniProt O00625 Formula C₂₇H₂₃N₃O₄
pchembl 7.42 ~38.0 nM
Mol. weight 453.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FJH
UniProt (similar protein)
O00625
pchembl
7.420 (~38.0 nM)
Target protein
KP13_03933

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 453.50 Da
LogP (Crippen) 5.13
H-bond donors 2
H-bond acceptors 5
TPSA 89.55 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.15
Formula C₂₇H₂₃N₃O₄

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 89.6
  • −1 ≤ LogP ≤ 5 5.13
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 453.5
  • LogP ≤ 5 5.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 89.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)C)NC(=O)c4ccc5c(c4)OCCO5
InChI 
InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
InChIKey 
RZQWMJAOUJLEAM-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
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF02678

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_03933.

PDB 5

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

Ligand PDB entry

ChEMBL 9

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)