UCSF

ZINC13678614

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 34 No

Popular Name: (4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-N',3,3-trimethyl-N'-phenyl-4H-quinoline-2,4-diam (4S)-N-[3-[4-(3-aminopropylamino…

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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) 3.13 11.09 -264.01 9 6 4 90 468.734 14 ↓
Hi High (pH 8-9.5) 3.13 9.75 -161.7 8 6 3 86 467.726 14 ↓
Mid Mid (pH 6-8) 3.13 10.71 -175.71 8 6 3 88 467.726 14 ↓

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 8000 0.21 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.21 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 2300 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE1A_BOVIN P14100 Phosphodiesterase 1A, Bovin 8000 0.21 Binding ≤ 10μM
PDE1B_BOVIN Q01061 Phosphodiesterase 1B, Bovin 8000 0.21 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2300 0.23 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.