Ligand profile

UAH

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

Bound to: KP13_00390 — Alanine racemase, biosynthetic

Via homolog PDB 5irp UniProt P94494 Formula C₇H₁₀NO₅P
Mol. weight 219.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UAH
PDB
5irp
UniProt (similar protein)
P94494
Target protein
KP13_00390

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 219.13 Da
LogP (Crippen) 0.70
H-bond donors 3
H-bond acceptors 4
TPSA 99.88 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.29
Formula C₇H₁₀NO₅P

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 99.9
  • −1 ≤ LogP ≤ 5 0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 219.1
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 99.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(cc(cn1)COP(=O)(O)O)O
InChI 
InChI=1S/C7H10NO5P/c1-5-7(9)2-6(3-8-5)4-13-14(10,11)12/h2-3,9H,4H2,1H3,(H2,10,11,12)
InChIKey 
CKIPHKBHPIDPOG-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
PDB
Binding sites
PF00842' 'PF01168

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_00390.

PDB 8

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

Ligand PDB entry

ChEMBL 1

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)