Ligand profile

ZINC12413720

Virtual-screening candidate from ZINC.

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

Via homolog UniProt V5VHN7 Formula C₂₃H₂₈BrN₃O₃
Tanimoto 0.69
Mol. weight 474.40 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12413720
UniProt (similar protein)
V5VHN7
Tanimoto
0.695
Target protein
KP13_01147

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 474.40 Da
LogP (Crippen) 4.40
H-bond donors 1
H-bond acceptors 6
TPSA 57.94 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.35
Formula C₂₃H₂₈BrN₃O₃

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 57.9
  • −1 ≤ LogP ≤ 5 4.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 474.4
  • LogP ≤ 5 4.40
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 57.9
PAINS Alert

Matches PAINS filter: mannich_A(296). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)c(CN(C)C)c12
InChI 
InChI=1S/C23H28BrN3O3/c1-6-30-23(29)21-19(14-26(4)5)27(15-10-8-7-9-11-15)18-12-17(24)22(28)16(20(18)21)13-25(2)3/h7-12,28H,6,13-14H2,1-5H3
InChIKey 
XONZZIUDFBGLIC-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)