Ligand profile

CHEMBL3970032

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00976 — 2-succinyl-6-hydroxy-2, 4-cyclohexadiene-1-carboxylate synthase

Via homolog UniProt Q9BV23 Formula C₂₈H₂₆F₂N₄O₂
pchembl 7.60 ~25.1 nM
Mol. weight 488.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3970032
UniProt (similar protein)
Q9BV23
pchembl
7.600 (~25.1 nM)
Target protein
KP13_00976

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.54 Da
LogP (Crippen) 4.91
H-bond donors 1
H-bond acceptors 5
TPSA 71.25 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 36
Fraction sp³ C 0.25
Formula C₂₈H₂₆F₂N₄O₂

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 71.2
  • −1 ≤ LogP ≤ 5 4.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 488.5
  • LogP ≤ 5 4.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 71.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N1CCCCC1Cc1ccccc1)n1ncc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChI 
InChI=1S/C28H26F2N4O2/c29-23-13-9-21(10-14-23)28(36,22-11-15-24(30)16-12-22)26-19-31-34(32-26)27(35)33-17-5-4-8-25(33)18-20-6-2-1-3-7-20/h1-3,6-7,9-16,19,25,36H,4-5,8,17-18H2
InChIKey 
UEELPDUETDSIAP-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
Binding sites
PF00561

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_00976.

PDB 2

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

Ligand PDB entry

ChEMBL 99

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)