Ligand profile

ZINC100471563

Virtual-screening candidate from ZINC.

Bound to: KP13_05468 — ABC superfamily ATP binding cassette transporter

Via homolog UniProt Q187U0 Formula C₂₅H₃₅N₄O₂S⁺
Tanimoto 0.54
Mol. weight 455.65 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100471563
UniProt (similar protein)
Q187U0
Tanimoto
0.537
Target protein
KP13_05468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.65 Da
LogP (Crippen) 4.16
H-bond donors 1
H-bond acceptors 6
TPSA 81.98 Ų
Rotatable bonds 7
Aromatic rings 2 / 6
Heavy atoms 32
Fraction sp³ C 0.68
Formula C₂₅H₃₅N₄O₂S⁺

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 82.0
  • −1 ≤ LogP ≤ 5 4.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.6
  • LogP ≤ 5 4.16
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 82.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(C[n+]2csc(CCOC(=O)CC34C[C@H]5C[C@@H](CC(C)(C5)C3)C4)c2C)c(N)n1
InChI 
InChI=1S/C25H35N4O2S/c1-16-21(32-15-29(16)13-20-12-27-17(2)28-23(20)26)4-5-31-22(30)11-25-9-18-6-19(10-25)8-24(3,7-18)14-25/h12,15,18-19H,4-11,13-14H2,1-3H3,(H2,26,27,28)/q+1/t18-,19-,24?,25?/m0/s1
InChIKey 
AKGYQQFVCAQKHR-DLKVDTICSA-N

Provenance

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

Method
LigQ nearest_k
Query
VIB
Homolog
Q187U0

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_05468.

PDB 2

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

Ligand PDB entry

ZINC 34

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

Compound Similarity (Tanimoto)