Ligand profile

JMP

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

Bound to: KP13_00513 — Fumarate reductase iron-sulfur subunit

Via homolog PDB 3ae6 UniProt Q007T0 Formula C₁₇H₁₇NO₄
Mol. weight 299.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JMP
PDB
3ae6
UniProt (similar protein)
Q007T0
Target protein
KP13_00513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 299.33 Da
LogP (Crippen) 3.42
H-bond donors 2
H-bond acceptors 3
TPSA 75.63 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.18
Formula C₁₇H₁₇NO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 75.6
  • −1 ≤ LogP ≤ 5 3.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 299.3
  • LogP ≤ 5 3.42
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(=O)O
InChI 
InChI=1S/C17H17NO4/c1-11(2)22-13-7-5-6-12(10-13)18-16(19)14-8-3-4-9-15(14)17(20)21/h3-11H,1-2H3,(H,18,19)(H,20,21)
InChIKey 
KYJJIYQTBSEESE-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
PF01127' 'PF13534

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_00513.

PDB 46

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)