Ligand profile

ZINC862728

Virtual-screening candidate from ZINC.

Bound to: KP13_01147 — NADP-dependent L-serine/L-allo-threonine dehydrogenase

Via homolog UniProt V5VHN7 Formula C₁₉H₁₈BrNO₅S
Tanimoto 0.58
Mol. weight 452.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC862728
UniProt (similar protein)
V5VHN7
Tanimoto
0.581
Target protein
KP13_01147

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.33 Da
LogP (Crippen) 3.80
H-bond donors 1
H-bond acceptors 6
TPSA 85.60 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.21
Formula C₁₉H₁₈BrNO₅S

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 85.6
  • −1 ≤ LogP ≤ 5 3.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.3
  • LogP ≤ 5 3.80
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 85.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)cc12
InChI 
InChI=1S/C19H18BrNO5S/c1-3-26-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-27(24,25)12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3
InChIKey 
NNMHPRLYFSJAGD-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
MLH
Homolog
V5VHN7

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_01147.

PDB 5

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

Ligand PDB entry

ChEMBL 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)