Ligand profile

ZINC6824902

Virtual-screening candidate from ZINC.

Bound to: KP13_31508 — putative cystathionine-beta-synthase

Via homolog UniProt Q9VRD9 Formula C₁₄H₁₄BrN₂O₅P
Tanimoto 0.58
Mol. weight 401.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6824902
UniProt (similar protein)
Q9VRD9
Tanimoto
0.576
Target protein
KP13_31508

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 401.15 Da
LogP (Crippen) 3.22
H-bond donors 3
H-bond acceptors 5
TPSA 112.24 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.14
Formula C₁₄H₁₄BrN₂O₅P

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 112.2
  • −1 ≤ LogP ≤ 5 3.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 401.2
  • LogP ≤ 5 3.22
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 112.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(COP(=O)(O)O)c(/C=N/c2ccccc2Br)c1O
InChI 
InChI=1S/C14H14BrN2O5P/c1-9-14(18)11(7-17-13-5-3-2-4-12(13)15)10(6-16-9)8-22-23(19,20)21/h2-7,18H,8H2,1H3,(H2,19,20,21)/b17-7+
InChIKey 
QQBUJDAZDOQDGB-REZTVBANSA-N

Provenance

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

Method
LigQ nearest_k
Query
KOU
Homolog
Q9VRD9

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_31508.

PDB 5

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)