UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6aS,8R,12bS)-N-(4-aminobutyl)-N',6a,8-trimethyl-8,12b-dihydro-7H-benzo[k]phenanthridine-6,9-diamine (6aS,8R,12bS)-N-(4-aminobutyl)-N…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 2250 0.28 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 3500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 3500 0.27 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 2250 0.28 Functional ≤ 10μM

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) 3.46 9.38 -97.18 6 4 2 66 378.564 5 ↓

Analogs

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Popular Name: (6aS,8R,12bS)-N-[3-(4-aminobutylamino)propyl]-N',6a,8-trimethyl-8,12b-dihydro-7H-benzo[k]phenanthrid (6aS,8R,12bS)-N-[3-(4-aminobutyl…

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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) 3.16 10.22 -180.32 8 5 3 82 436.668 9 ↓

Analogs

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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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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

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 ↓

Parameters Provided:

ring.id = 224038
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 224038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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