Ligand profile

ZINC613829019

Virtual-screening candidate from ZINC.

Bound to: KP13_32244 — multidrug efflux protein EmrE

Via homolog UniProt Q3S5C3 Formula C₁₆H₁₉N₅O₅S₂
Tanimoto 0.63
Mol. weight 425.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC613829019
UniProt (similar protein)
Q3S5C3
Tanimoto
0.629
Target protein
KP13_32244

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 425.49 Da
LogP (Crippen) 0.61
H-bond donors 3
H-bond acceptors 9
TPSA 147.21 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 28
Fraction sp³ C 0.44
Formula C₁₆H₁₉N₅O₅S₂

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 147.2
  • −1 ≤ LogP ≤ 5 0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 425.5
  • LogP ≤ 5 0.61
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 147.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=CN2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1
InChI 
InChI=1S/C16H19N5O5S2/c1-7-4-21-12(23)10(13(21)27-5-7)19-11(22)9(8-6-28-15(17)18-8)20-26-16(2,3)14(24)25/h4,6,10,13H,5H2,1-3H3,(H2,17,18)(H,19,22)(H,24,25)/t10-,13-/m1/s1
InChIKey 
ITQRSTUCWZVUCT-ZWNOBZJWSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL158
Homolog
Q3S5C3

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_32244.

ChEMBL 4

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)