Ligand profile

ZINC855

Virtual-screening candidate from ZINC.

Bound to: KP13_01981 — Chaperone protein dnaK

Via homolog UniProt P11021 Formula C₁₈H₂₀N₂
Tanimoto 1.00
Mol. weight 264.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC855
UniProt (similar protein)
P11021
Tanimoto
1.000
Target protein
KP13_01981

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.37 Da
LogP (Crippen) 3.08
H-bond donors 0
H-bond acceptors 2
TPSA 6.48 Ų
Rotatable bonds 0
Aromatic rings 2 / 4
Heavy atoms 20
Fraction sp³ C 0.33
Formula C₁₈H₂₀N₂

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 6.5
  • −1 ≤ LogP ≤ 5 3.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.4
  • LogP ≤ 5 3.08
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 6.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1
InChI 
InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1
InChIKey 
UEQUQVLFIPOEMF-GOSISDBHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL6437
Homolog
P11021

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_01981.

PDB 20

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

Ligand PDB entry

ChEMBL 100

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)