Ligand profile

CHEMBL3974512

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 C₂₈H₂₈N₄O₂
pchembl 7.40 ~39.8 nM
Mol. weight 452.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3974512
UniProt (similar protein)
Q9BV23
pchembl
7.400 (~39.8 nM)
Target protein
KP13_00976

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.56 Da
LogP (Crippen) 4.63
H-bond donors 1
H-bond acceptors 5
TPSA 71.25 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.25
Formula C₂₈H₂₈N₄O₂

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 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.6
  • LogP ≤ 5 4.63
  • 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)n1cc(C(O)(c2ccccc2)c2ccccc2)nn1
InChI 
InChI=1S/C28H28N4O2/c33-27(31-19-11-10-18-25(31)20-22-12-4-1-5-13-22)32-21-26(29-30-32)28(34,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,21,25,34H,10-11,18-20H2
InChIKey 
JFLLZUXHBCFMPX-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)