Ligand profile

900

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35968 Formula C₂₈H₂₁ClN₂O₄
pchembl 10.52 ~0.0 nM
Mol. weight 484.94 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
900
UniProt (similar protein)
P35968
pchembl
10.520 (~0.0 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.94 Da
LogP (Crippen) 7.10
H-bond donors 1
H-bond acceptors 5
TPSA 69.68 Ų
Rotatable bonds 6
Aromatic rings 5 / 5
Heavy atoms 35
Fraction sp³ C 0.07
Formula C₂₈H₂₁ClN₂O₄

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 69.7
  • −1 ≤ LogP ≤ 5 7.10
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 484.9
  • LogP ≤ 5 7.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 69.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)cccc4C(=O)Nc5ccc(cc5)Cl
InChI 
InChI=1S/C28H21ClN2O4/c1-33-26-15-23-24(16-27(26)34-2)30-13-12-25(23)35-20-10-11-21-17(14-20)4-3-5-22(21)28(32)31-19-8-6-18(29)7-9-19/h3-16H,1-2H3,(H,31,32)
InChIKey 
WUBFAXNVDMCVIO-UHFFFAOYSA-N

Provenance

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

Method
LigQ domain
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF07714

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 233

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

Ligand PDB entry

ChEMBL 99

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)