Ligand profile

ZINC100312511

Virtual-screening candidate from ZINC.

Bound to: KP13_05468 — ABC superfamily ATP binding cassette transporter

Via homolog UniProt Q187U0 Formula C₂₄H₃₃N₄O₂S⁺
Tanimoto 0.55
Mol. weight 441.62 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100312511
UniProt (similar protein)
Q187U0
Tanimoto
0.545
Target protein
KP13_05468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.62 Da
LogP (Crippen) 3.77
H-bond donors 1
H-bond acceptors 6
TPSA 81.98 Ų
Rotatable bonds 6
Aromatic rings 2 / 6
Heavy atoms 31
Fraction sp³ C 0.67
Formula C₂₄H₃₃N₄O₂S⁺

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 3.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 441.6
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • 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)C34C[C@H]5C[C@@H](CC(C)(C5)C3)C4)c2C)c(N)n1
InChI 
InChI=1S/C24H33N4O2S/c1-15-20(31-14-28(15)12-19-11-26-16(2)27-21(19)25)4-5-30-22(29)24-9-17-6-18(10-24)8-23(3,7-17)13-24/h11,14,17-18H,4-10,12-13H2,1-3H3,(H2,25,26,27)/q+1/t17-,18-,23?,24?/m0/s1
InChIKey 
BJHPEZIPKSAVKO-JSODFGIGSA-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)