Ligand profile

SFK

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: HT085_RS00010 — DNA polymerase III subunit beta

Via homolog PDB 4k3k UniProt P0A988 Formula C₁₅H₂₁NO₃
Mol. weight 263.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SFK
PDB
4k3k
UniProt (similar protein)
P0A988
Target protein
HT085_RS00010

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.34 Da
LogP (Crippen) 2.23
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.47
Formula C₁₅H₂₁NO₃

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 66.4
  • −1 ≤ LogP ≤ 5 2.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.3
  • LogP ≤ 5 2.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI 
InChI=1S/C15H21NO3/c1-11(2)8-9-14(17)16-13(15(18)19)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKey 
SNFOUMUDOQSPKF-ZDUSSCGKSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02767' 'PF02768

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 18

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 50

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

Compound Similarity (Tanimoto)