Ligand profile

ZINC100927880

Virtual-screening candidate from ZINC.

Bound to: KP13_03545 — Cysteine synthase B

Via homolog UniProt P9WP55 Formula C₂₀H₁₅BrN₂O₆S
Tanimoto 0.82
Mol. weight 491.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100927880
UniProt (similar protein)
P9WP55
Tanimoto
0.820
Target protein
KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 491.32 Da
LogP (Crippen) 3.84
H-bond donors 2
H-bond acceptors 6
TPSA 116.50 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.10
Formula C₂₀H₁₅BrN₂O₆S

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 116.5
  • −1 ≤ LogP ≤ 5 3.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 491.3
  • LogP ≤ 5 3.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 116.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)S/C1=N/c1cccc(C(=O)O)c1
InChI 
InChI=1S/C20H15BrN2O6S/c1-23-18(26)16(9-12-7-13(21)5-6-15(12)29-10-17(24)25)30-20(23)22-14-4-2-3-11(8-14)19(27)28/h2-9H,10H2,1H3,(H,24,25)(H,27,28)/b16-9-,22-20+
InChIKey 
KJTKFIWVFVDCNC-OZQNAZOOSA-N

Provenance

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

Method
LigQ nearest_k
Query
AWH
Homolog
P9WP55

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_03545.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 15

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)