Ligand profile

ZINC64859622

Virtual-screening candidate from ZINC.

Bound to: KP13_02966 — Rod shape-determining protein mreB

Via homolog UniProt P38646 Formula C₂₁H₂₀ClN₅O₂
Tanimoto 0.73
Mol. weight 409.88 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC64859622
UniProt (similar protein)
P38646
Tanimoto
0.731
Target protein
KP13_02966

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 409.88 Da
LogP (Crippen) 3.35
H-bond donors 1
H-bond acceptors 6
TPSA 81.40 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.24
Formula C₂₁H₂₀ClN₅O₂

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 81.4
  • −1 ≤ LogP ≤ 5 3.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 409.9
  • LogP ≤ 5 3.35
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 81.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2cnnc21
InChI 
InChI=1S/C21H20ClN5O2/c1-3-23-19(28)11-17-21-26-24-12-27(21)18-9-8-15(29-2)10-16(18)20(25-17)13-4-6-14(22)7-5-13/h4-10,12,17H,3,11H2,1-2H3,(H,23,28)/t17-/m0/s1
InChIKey 
HNEQBAFMACNOPX-KRWDZBQOSA-N

Provenance

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

Method
LigQ nearest_k
Query
EAM
Homolog
P38646

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_02966.

PDB 2

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

Ligand PDB entry

ChEMBL 10

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)