Ligand profile

CHEMBL3577290

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00010 — DNA polymerase III subunit beta

Via homolog UniProt P0A988 Formula C₂₄H₂₃BrN₂O₅
Mol. weight 499.36 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3577290
UniProt (similar protein)
P0A988
Target protein
HT085_RS00010

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 499.36 Da
LogP (Crippen) 3.41
H-bond donors 3
H-bond acceptors 4
TPSA 108.63 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.29
Formula C₂₄H₂₃BrN₂O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 108.6
  • −1 ≤ LogP ≤ 5 3.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 499.4
  • LogP ≤ 5 3.41
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 108.6
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@@H](Cc1ccccc1)C(=O)O
InChI 
InChI=1S/C24H23BrN2O5/c25-16-7-9-20-18(12-16)17-8-6-15(23(29)30)11-21(17)27(20)13-22(28)26-19(24(31)32)10-14-4-2-1-3-5-14/h1-5,7,9,12,15,19H,6,8,10-11,13H2,(H,26,28)(H,29,30)(H,31,32)/t15-,19+/m1/s1
InChIKey 
VVKCJZLVMZAHBK-BEFAXECRSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Curation
pdb_similarity_tanimoto
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 19

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

Ligand PDB entry

ChEMBL 4

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)