Ligand profile

ZINC1870271

Virtual-screening candidate from ZINC.

Bound to: KP13_05503 — Aspartate-semialdehyde dehydrogenase

Via homolog UniProt Q9KQG2 Formula C₆H₅BrNO₅P
Tanimoto 0.60
Mol. weight 281.99 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1870271
UniProt (similar protein)
Q9KQG2
Tanimoto
0.600
Target protein
KP13_05503

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.99 Da
LogP (Crippen) 1.16
H-bond donors 2
H-bond acceptors 3
TPSA 100.67 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₆H₅BrNO₅P

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 100.7
  • −1 ≤ LogP ≤ 5 1.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.0
  • LogP ≤ 5 1.16
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 100.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1ccc(Br)c(P(=O)(O)O)c1
InChI 
InChI=1S/C6H5BrNO5P/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H2,11,12,13)
InChIKey 
RCNLLGDHYNUJSK-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
4NO
Homolog
Q9KQG2

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_05503.

PDB 4

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 49

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

Compound Similarity (Tanimoto)