UCSF

ZINC04535642

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 7th, 2005 44 No

Popular Name: 2-[6-(1H-indol-3-ylmethyl)-9-isobutyl-12-isopropyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[1 2-[6-(1H-indol-3-ylmethyl)-9-iso…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.53 -6.35 -61.4 5 13 -1 192 609.704 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 22 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_PIG Q29010 Endothelin Receptor ET-A, Pig 22 0.24 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 8.3 0.26 Binding ≤ 1μM
EDNRA_PIG Q29010 Endothelin Receptor ET-A, Pig 22 0.24 Binding ≤ 10μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 8.3 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )