UCSF

ZINC13678598

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 36 No

Popular Name: (6aS,8R,12bS)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-N',6a,8-trimethyl-8,12b-dihydro-7H-benz (6aS,8R,12bS)-N-[3-[4-(3-aminopr…

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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) 2.87 11.21 -267.51 10 6 4 99 494.772 13 ↓
Hi High (pH 8-9.5) 2.87 9.64 -101.11 8 6 2 93 492.756 14 ↓
Hi High (pH 8-9.5) 2.87 10.61 -111.38 8 6 2 96 492.756 14 ↓
Mid Mid (pH 6-8) 2.87 10.83 -178.94 9 6 3 97 493.764 13 ↓
Lo Low (pH 4.5-6) 2.87 11.2 -313.36 11 6 0 103 495.78 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.19 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.19 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 2400 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE1A_BOVIN P14100 Phosphodiesterase 1A, Bovin 10000 0.19 Binding ≤ 10μM
PDE1B_BOVIN Q01061 Phosphodiesterase 1B, Bovin 10000 0.19 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2400 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cam-PDE 1 activation
cGMP effects
G alpha (s) signalling events

Rings

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

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