Ligand profile

ZINC19371069

Virtual-screening candidate from ZINC.

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

Via homolog UniProt V5VHN7 Formula C₂₄H₂₅BrN₄O₃
Tanimoto 0.65
Mol. weight 497.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19371069
UniProt (similar protein)
V5VHN7
Tanimoto
0.646
Target protein
KP13_01147

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.39 Da
LogP (Crippen) 3.92
H-bond donors 1
H-bond acceptors 7
TPSA 81.73 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.33
Formula C₂₄H₂₅BrN₄O₃

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 81.7
  • −1 ≤ LogP ≤ 5 3.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 497.4
  • LogP ≤ 5 3.92
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 81.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12
InChI 
InChI=1S/C24H25BrN4O3/c1-2-32-24(31)23-18-14-22(30)19(25)15-20(18)29(17-6-4-3-5-7-17)21(23)16-28-12-10-27(9-8-26)11-13-28/h3-7,14-15,30H,2,9-13,16H2,1H3
InChIKey 
OLGQPIYPTODGCW-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)