Ligand profile

UE1

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

Bound to: KP13_00697 — Penicillin-binding protein 1A

Via homolog PDB 3ue1 UniProt G1C794 Formula C₂₃H₂₇N₁₀O₁₃S₂⁻
Mol. weight 715.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UE1
PDB
3ue1
UniProt (similar protein)
G1C794
Target protein
KP13_00697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 715.66 Da
LogP (Crippen) -5.06
H-bond donors 8
H-bond acceptors 21
TPSA 355.70 Ų
Rotatable bonds 15
Aromatic rings 3 / 3
Heavy atoms 48
Fraction sp³ C 0.35
Formula C₂₃H₂₇N₁₀O₁₃S₂⁻

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 355.7
  • −1 ≤ LogP ≤ 5 -5.06
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 715.7
  • LogP ≤ 5 -5.06
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 21
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 355.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C(=O)[O-])O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CNC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)c3cc(c(cn3)O)O)C[C@H](CO)O)C=O
InChI 
InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)46-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21(42)31-48(44,45)33-22(43)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,27,39)(H,40,41)(H2,26,31,42)/p-1/b30-16-/t10-,11+/m0/s1
InChIKey 
CVHWOSQJHWFYSJ-DXKYJFGHSA-M

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
PF00905

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_00697.

PDB 10

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

Ligand PDB entry

ChEMBL 7

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)