Ligand profile

H01

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

Bound to: KP13_03616 — Ferrochelatase

Via homolog PDB 2q2n UniProt P32396 Formula C₃₀H₃₂N₄O₁₀S₂
Mol. weight 672.74 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
H01
PDB
2q2n
UniProt (similar protein)
P32396
Target protein
KP13_03616

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 672.74 Da
LogP (Crippen) 0.39
H-bond donors 8
H-bond acceptors 6
TPSA 246.50 Ų
Rotatable bonds 8
Aromatic rings 4 / 5
Heavy atoms 46
Fraction sp³ C 0.27
Formula C₃₀H₃₂N₄O₁₀S₂

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 246.5
  • −1 ≤ LogP ≤ 5 0.39
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 672.7
  • LogP ≤ 5 0.39
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 246.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c\2[nH]c(c1CCC(=O)O)\C=C/3\C(=C(/C(=C/c4c(c(c([nH]4)C=C5C(=C(/C(=C2)/N5)S(=O)(=O)O)C)S(=O)(=O)O)C)/N3)C)CCC(=O)O
InChI 
InChI=1S/C30H32N4O10S2/c1-13-17(5-7-27(35)36)23-12-24-18(6-8-28(37)38)14(2)20(32-24)10-25-30(46(42,43)44)16(4)22(34-25)11-26-29(45(39,40)41)15(3)21(33-26)9-19(13)31-23/h9-12,31-34H,5-8H2,1-4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/b19-9-,20-10?,21-9?,22-11?,23-12-,24-12?,25-10-,26-11?
InChIKey 
VFNOXNYLBHFZNR-RDRDXLJHSA-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
PF00762

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_03616.

PDB 8

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

Ligand PDB entry

ChEMBL 3

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)