UCSF

ZINC03951093

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 43 No

Popular Name: 3-(1H-indol-3-yl)-N-[[1-(5-methoxy-2-pyridyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoyl 3-(1H-indol-3-yl)-N-[[1-(5-metho…

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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) 5.54 11.92 -20.8 4 11 0 154 584.677 10 ↓
Lo Low (pH 4.5-6) 5.54 12.12 -43.06 5 11 1 155 585.685 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRPR-1-E Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.25 Binding ≤ 10μM
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.29 Binding ≤ 10μM
GRPR-1-E Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.29 Functional ≤ 10μM
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRPR_HUMAN P30550 Gastrin Releasing Peptide Receptor, Human 16 0.25 Binding ≤ 1μM
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 0.66 0.30 Binding ≤ 1μM
GRPR_HUMAN P30550 Gastrin Releasing Peptide Receptor, Human 16 0.25 Binding ≤ 10μM
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 0.66 0.30 Binding ≤ 10μM
GRPR_HUMAN P30550 Gastrin Releasing Peptide Receptor, Human 1 0.29 Functional ≤ 10μM
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 0.17 0.32 Functional ≤ 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% )

No pre-computed analogs available. Try a structural similarity search.