Ligand profile

CHEMBL255828

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01805 — Undecaprenyl pyrophosphate synthase

Via homolog UniProt Q97SR4 Formula C₂₄H₂₅NO₄
pchembl 6.30 ~501.2 nM
Mol. weight 391.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL255828
UniProt (similar protein)
Q97SR4
pchembl
6.300 (~501.2 nM)
Target protein
KP13_01805

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 391.47 Da
LogP (Crippen) 4.65
H-bond donors 2
H-bond acceptors 4
TPSA 75.63 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.33
Formula C₂₄H₂₅NO₄

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 4.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 391.5
  • LogP ≤ 5 4.65
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
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 
O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ccccc2)OC1=O
InChI 
InChI=1S/C24H25NO4/c26-22-20(15-16-7-3-1-4-8-16)29-24(28)21(22)23(27)25-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17,20,26H,2,5-6,9-10,15H2,(H,25,27)
InChIKey 
STINOZQIDCIKJT-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
PF01255

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_01805.

PDB 4

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

Ligand PDB entry

ChEMBL 16

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)