Ligand profile

CHEMBL4785490

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31484 — 3-oxoacyl-[acyl-carrier-protein] synthase 2

Via homolog UniProt Q5TKS0 Formula C₃₀H₃₀BrNO₆S
Mol. weight 612.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4785490
UniProt (similar protein)
Q5TKS0
Target protein
KP13_31484

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 612.54 Da
LogP (Crippen) 6.91
H-bond donors 4
H-bond acceptors 6
TPSA 123.93 Ų
Rotatable bonds 7
Aromatic rings 2 / 6
Heavy atoms 39
Fraction sp³ C 0.37
Formula C₃₀H₃₀BrNO₆S

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 123.9
  • −1 ≤ LogP ≤ 5 6.91
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 612.5
  • LogP ≤ 5 6.91
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 123.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C1C[C@]23C=C(Sc4ccc(Br)cc4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3
InChI 
InChI=1S/C30H30BrNO6S/c1-16-14-30-12-9-17(16)13-23(30)29(2,27(36)22(15-30)39-19-5-3-18(31)4-6-19)11-10-24(34)32-25-21(33)8-7-20(26(25)35)28(37)38/h3-8,15,17,23,33,35H,1,9-14H2,2H3,(H,32,34)(H,37,38)/t17-,23+,29+,30-/m1/s1
InChIKey 
XEVQJZCQCXRTCV-BUMVFUDHSA-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
PF00109' 'PF02801

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_31484.

PDB 13

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

Ligand PDB entry

ChEMBL 14

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)