UCSF

ZINC00002121

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 25 No

Popular Name: 1-(4-Aminophenyl)-3-acetyl-4-methyl-7,8-methylene-dioxy-3,4-dihydro-5H-2,3-benzodiazepine; 7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine, 8,9-dihydro-7-acetyl-5-(4-aminophenyl)-8-methyl-, monohydrochloride; LS-62671 1-(4-Aminophenyl)-3-acetyl-4-met…

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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) 2.07 -0.46 -10.92 2 6 0 77 337.379 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50501-1-O Gallus Gallus (cluster #1 Of 3), Other Other 2600 0.31 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2500 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50501 Z50501 Gallus Gallus 1700 0.32 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2500 0.31 Functional ≤ 10μM

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