UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1545255
1545255

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Popular Name: (9R)-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9-methyl-9H-fluorene-2-carboxamide (9R)-N-[4-[4-(2,3-dichlorophenyl…

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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) 6.40 16.72 -52.05 2 4 1 37 509.501 7 ↓
Mid Mid (pH 6-8) 6.40 14.52 -12.62 1 4 0 36 508.493 7 ↓

Analogs

1545255
1545255

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Popular Name: (9S)-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9-methyl-9H-fluorene-2-carboxamide (9S)-N-[4-[4-(2,3-dichlorophenyl…

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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) 6.40 16.65 -48.06 2 4 1 37 509.501 7 ↓
Mid Mid (pH 6-8) 6.40 14.44 -11.91 1 4 0 36 508.493 7 ↓

Analogs

34553526
34553526
34553528
34553528
34553529
34553529

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Popular Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9H-fluorene-2-carboxamide N-[4-[4-(2-methoxyphenyl)piperaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 34 0.31 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 156 0.28 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 326 0.27 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 425 0.26 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 224 0.27 Functional ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.36 Functional ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 55 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 55.4 0.30 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 0.3 0.39 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 425 0.26 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 34 0.31 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 156 0.28 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 326 0.27 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 55.4 0.30 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 0.3 0.39 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 425 0.26 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 34 0.31 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 156 0.28 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 326 0.27 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 224 0.27 Functional ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.2 0.36 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) 5.17 12.9 -49.14 2 5 1 46 456.61 8 ↓

Parameters Provided:

ring.id = 14191
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 = 14191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14191&filter.purchasability=annotated

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