Ligand profile

ZINC22054172

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00010 — DNA polymerase III subunit beta

Via homolog UniProt P0A988 Formula C₁₇H₁₆ClNO₂
Tanimoto 0.71
Mol. weight 301.77 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22054172
UniProt (similar protein)
P0A988
Tanimoto
0.711
Target protein
HT085_RS00010

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.77 Da
LogP (Crippen) 4.64
H-bond donors 1
H-bond acceptors 2
TPSA 42.09 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.24
Formula C₁₇H₁₆ClNO₂

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 42.1
  • −1 ≤ LogP ≤ 5 4.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.8
  • LogP ≤ 5 4.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 42.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChI 
InChI=1S/C17H16ClNO2/c1-3-21-17(20)10(2)11-4-6-13-14-9-12(18)5-7-15(14)19-16(13)8-11/h4-10,19H,3H2,1-2H3/t10-/m0/s1
InChIKey 
RDNXGCFGFSARFQ-JTQLQIEISA-N

Provenance

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

Method
LigQ nearest_k
Query
0LA
Homolog
P0A988

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00010.

PDB 19

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

Ligand PDB entry

ChEMBL 5

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)