Ligand profile

ZINC1875304692

Virtual-screening candidate from ZINC.

Bound to: KP13_05482 — Hydantoin racemase

Via homolog UniProt A6T9E8 Formula C₁₁H₁₄F₂N₂O₄
Tanimoto 0.53
Mol. weight 276.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1875304692
UniProt (similar protein)
A6T9E8
Tanimoto
0.528
Target protein
KP13_05482

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.24 Da
LogP (Crippen) -0.12
H-bond donors 3
H-bond acceptors 3
TPSA 95.50 Ų
Rotatable bonds 4
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.73
Formula C₁₁H₁₄F₂N₂O₄

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 95.5
  • −1 ≤ LogP ≤ 5 -0.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.2
  • LogP ≤ 5 -0.12
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C[C@@H]1NC(=O)[C@@H](CC2CC(F)(F)C2)NC1=O
InChI 
InChI=1S/C11H14F2N2O4/c12-11(13)3-5(4-11)1-6-9(18)15-7(2-8(16)17)10(19)14-6/h5-7H,1-4H2,(H,14,19)(H,15,18)(H,16,17)/t6-,7+/m1/s1
InChIKey 
RDCSXMWEBDTPMP-RQJHMYQMSA-N

Provenance

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

Method
LigQ sequence
Query
5HY
Homolog
A6T9E8

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_05482.

PDB 2

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

Ligand PDB entry

ZINC 35

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

Compound Similarity (Tanimoto)