Ligand profile

ZINC3014787

Virtual-screening candidate from ZINC.

Bound to: KP13_03335 — putative nicotinate-nucleotide adenylyltransferase

Via homolog UniProt P9WJJ5 Formula C₂₁H₃₁N₂O₂⁺
Tanimoto 0.77
Mol. weight 343.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3014787
UniProt (similar protein)
P9WJJ5
Tanimoto
0.770
Target protein
KP13_03335

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.49 Da
LogP (Crippen) 3.78
H-bond donors 0
H-bond acceptors 3
TPSA 35.11 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.62
Formula C₂₁H₃₁N₂O₂⁺

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 35.1
  • −1 ≤ LogP ≤ 5 3.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 343.5
  • LogP ≤ 5 3.78
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 35.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1n(C)c2ccccc2[n+]1CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C
InChI 
InChI=1S/C21H31N2O2/c1-14(2)17-11-10-15(3)12-20(17)25-21(24)13-23-16(4)22(5)18-8-6-7-9-19(18)23/h6-9,14-15,17,20H,10-13H2,1-5H3/q+1/t15-,17-,20+/m0/s1
InChIKey 
NWAPEPJZJARYHX-RIFZZMRRSA-N

Provenance

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

Method
LigQ nearest_k
Query
E9A
Homolog
P9WJJ5

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_03335.

PDB 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)