Ligand profile

ZINC2545087

Virtual-screening candidate from ZINC.

Bound to: A0A075B6I6

Via homolog UniProt P01631 Formula C₁₈H₂₅N₃O₄S
Tanimoto 1.00
Mol. weight 379.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2545087
UniProt (similar protein)
P01631
Tanimoto
1.000
Target protein
A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.48 Da
LogP (Crippen) 1.77
H-bond donors 3
H-bond acceptors 5
TPSA 112.73 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.39
Formula C₁₈H₂₅N₃O₄S

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 112.7
  • −1 ≤ LogP ≤ 5 1.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 379.5
  • LogP ≤ 5 1.77
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 112.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)C(=O)O)cccc12
InChI 
InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKey 
VQPRNSWQIAHPMS-HNNXBMFYSA-N

Provenance

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

Method
LigQ domain
Query
DNS
Homolog
P01631

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to A0A075B6I6.

PDB 55

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

Ligand PDB entry

ChEMBL 29

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)