Ligand profile

ZINC208014413

Virtual-screening candidate from ZINC.

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

Via homolog UniProt V5VHN7 Formula C₂₄H₃₀BrN₃O₃
Tanimoto 0.69
Mol. weight 488.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC208014413
UniProt (similar protein)
V5VHN7
Tanimoto
0.694
Target protein
KP13_01147

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.43 Da
LogP (Crippen) 4.71
H-bond donors 2
H-bond acceptors 6
TPSA 66.73 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.38
Formula C₂₄H₃₀BrN₃O₃

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 66.7
  • −1 ≤ LogP ≤ 5 4.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 488.4
  • LogP ≤ 5 4.71
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 66.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c(CNCCN(CC)CC)n(-c2ccccc2)c2cc(Br)c(O)cc12
InChI 
InChI=1S/C24H30BrN3O3/c1-4-27(5-2)13-12-26-16-21-23(24(30)31-6-3)18-14-22(29)19(25)15-20(18)28(21)17-10-8-7-9-11-17/h7-11,14-15,26,29H,4-6,12-13,16H2,1-3H3
InChIKey 
DPYLWGPHBPOKQL-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)