Ligand profile

1CP

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

Bound to: KP13_01375 — Uroporphyrinogen decarboxylase

Via homolog PDB 1r3s UniProt P06132 Formula C₃₆H₄₄N₄O₈
Mol. weight 660.77 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1CP
PDB
1r3s
UniProt (similar protein)
P06132
Target protein
KP13_01375

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 660.77 Da
LogP (Crippen) 4.98
H-bond donors 8
H-bond acceptors 4
TPSA 212.36 Ų
Rotatable bonds 12
Aromatic rings 4 / 5
Heavy atoms 48
Fraction sp³ C 0.44
Formula C₃₆H₄₄N₄O₈

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 212.4
  • −1 ≤ LogP ≤ 5 4.98
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 660.8
  • LogP ≤ 5 4.98
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 212.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C2)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C
InChI 
InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey 
WIUGGJKHYQIGNH-UHFFFAOYSA-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
PF01208

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_01375.

PDB 2

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

Ligand PDB entry

ZINC 1

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

Compound Similarity (Tanimoto)