UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34580014
34580014

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Popular Name: 3-amino-5H-phenanthridin-6-one 3-amino-5H-phenanthridin-6-one

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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) 1.63 3.6 -10.35 3 3 0 59 210.236 0 ↓

Analogs

34520082
34520082

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Popular Name: 3,8-dinitro-5H-phenanthridin-6-one 3,8-dinitro-5H-phenanthridin-6-one

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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) 2.44 7.06 -16.73 1 8 0 125 285.215 2 ↓

Analogs

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Popular Name: 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxy-1-naphthyl]-2-pyridyl]phenanthridin-6-one 5-[4-[2,3-bis(hydroxymethyl)-6,7…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.27 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.27 Binding ≤ 10μM
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 41 0.27 Binding ≤ 1μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 41 0.27 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 0.2 0.35 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 0.2 0.35 Binding ≤ 1μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 0.2 0.35 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 0.2 0.35 Binding ≤ 1μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 41 0.27 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 41 0.27 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 0.2 0.35 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 0.2 0.35 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 0.2 0.35 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 0.2 0.35 Binding ≤ 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) 4.97 8.65 -23.28 2 7 0 94 518.569 6 ↓
Lo Low (pH 4.5-6) 4.97 8.95 -44.34 3 7 1 95 519.577 6 ↓

Parameters Provided:

ring.id = 42100
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 = 42100 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=42100&filter.purchasability=annotated

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