Ligand profile

UKS

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03674 — ATP-dependent protease La

Via homolog UniProt P36776 Formula C₂₀H₂₇BN₄O₄
pchembl 7.77 ~17.0 nM
Mol. weight 398.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UKS
UniProt (similar protein)
P36776
pchembl
7.770 (~17.0 nM)
Target protein
KP13_03674

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 398.27 Da
LogP (Crippen) 0.89
H-bond donors 4
H-bond acceptors 6
TPSA 124.44 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.40
Formula C₂₀H₂₇BN₄O₄

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 124.4
  • −1 ≤ LogP ≤ 5 0.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 398.3
  • LogP ≤ 5 0.89
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 124.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
B([C@H](CCCc1ccccc1)NC(=O)[C@@H](CCC)NC(=O)c2cnccn2)(O)O
InChI 
InChI=1S/C20H27BN4O4/c1-2-7-16(24-20(27)17-14-22-12-13-23-17)19(26)25-18(21(28)29)11-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14,16,18,28-29H,2,6-7,10-11H2,1H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1
InChIKey 
KSQVGVMZECCPAT-AEFFLSMTSA-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
PF05362

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_03674.

PDB 6

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

Ligand PDB entry

ChEMBL 17

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)