UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13704680
13704680

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Popular Name: (1R,5R,7S,9E)-9-ethylidene-3,8,8-trimethyl-N7-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo (1R,5R,7S,9E)-9-ethylidene-3,8,8…

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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) 8.35 15.41 -155.71 7 4 3 70 517.826 10 ↓
Hi High (pH 8-9.5) 8.35 14.39 -73.99 6 4 2 66 516.818 10 ↓
Mid Mid (pH 6-8) 8.35 15.18 -71.52 6 4 2 69 516.818 10 ↓

Analogs

13704683
13704683

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Popular Name: (1S,3S,5R,9E)-9-ethylidene-7-methyl-N3-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo[3.3.1] (1S,3S,5R,9E)-9-ethylidene-7-met…

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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) 7.53 15.4 -148.91 7 4 3 70 489.772 10 ↓
Mid Mid (pH 6-8) 7.53 15.17 -67.36 6 4 2 69 488.764 10 ↓

Analogs

13704683
13704683

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Popular Name: (1S,3R,5R,9E)-9-ethylidene-7-methyl-N3-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo[3.3.1] (1S,3R,5R,9E)-9-ethylidene-7-met…

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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) 7.53 14.43 -153.11 7 4 3 70 489.772 10 ↓
Mid Mid (pH 6-8) 7.53 14.2 -72.44 6 4 2 69 488.764 10 ↓

Analogs

8490396
8490396

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Popular Name: (10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocycl (10S,13R,14R,17R)-17-[(1R)-1,5-d…

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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) 7.09 15.19 -3.76 0 1 0 17 382.632 5 ↓

Analogs

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Popular Name: 3-[2-cyanoethyl-[4-[(1R)-6,6-dimethyl-3-methylene-8-oxo-2,4,5,7-tetrahydro-1H-naphthalen-1-yl]phenyl 3-[2-cyanoethyl-[4-[(1R)-6,6-dim…

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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) 4.47 14.39 -14.61 0 4 0 68 387.527 6 ↓

Analogs

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Popular Name: 3-[2-cyanoethyl-[4-[(1S)-6,6-dimethyl-3-methylene-8-oxo-2,4,5,7-tetrahydro-1H-naphthalen-1-yl]phenyl 3-[2-cyanoethyl-[4-[(1S)-6,6-dim…

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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) 4.47 14.35 -15.71 0 4 0 68 387.527 6 ↓

Analogs

42852770
42852770
43589901
43589901

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Popular Name: 5alpha,8alpha-epidioxy-stigmasta-6,9(11),22E-trien-3beta-ol 5alpha,8alpha-epidioxy-stigmasta…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9-2-E Butyrylcholinesterase (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 5000 0.23 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) 7.03 11.22 -5.63 1 3 0 39 440.668 5 ↓

Analogs

17610908
17610908
8742175
8742175
8742177
8742177

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Popular Name: (4S,4aR,6S)-2-amino-6-tert-butyl-4-(3-isopropoxy-4-methoxy-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalen (4S,4aR,6S)-2-amino-6-tert-butyl…

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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) 5.33 11.26 -12.59 2 6 0 116 444.579 5 ↓
Mid Mid (pH 6-8) 5.42 4.19 -46.66 2 6 1 115 445.587 5 ↓

Analogs

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Popular Name: (1R,2E)-2-[(4-nitrophenyl)methylene]tetralin-1-ol (1R,2E)-2-[(4-nitrophenyl)methyl…

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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) 3.88 8.12 -10.6 1 4 0 66 281.311 2 ↓

Analogs

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Popular Name: (1S,2E)-2-[(4-nitrophenyl)methylene]tetralin-1-ol (1S,2E)-2-[(4-nitrophenyl)methyl…

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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) 3.88 8.41 -10.58 1 4 0 66 281.311 2 ↓

Analogs

32267594
32267594
32267595
32267595
4098405
4098405

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Popular Name: Huperizne Huperizne

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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) 2.65 4.76 -51.22 4 3 1 61 243.33 0 ↓

Analogs

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Popular Name: 7-O-acetylsalutaridinol 7-O-acetylsalutaridinol

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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) 1.56 5.88 -11.6 1 6 0 68 371.433 4 ↓

Analogs

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Popular Name: 34327-25-8; Antheridic acid; Antheridiogen-An; C09062 34327-25-8; Antheridic acid; Ant…

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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) -0.27 4.28 -61.75 2 6 -1 107 345.371 1 ↓

Analogs

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Popular Name: tetramethoxy(methyl)BLAHdiol tetramethoxy(methyl)BLAHdiol

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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) 1.21 1.91 -8.94 2 7 0 81 391.464 4 ↓

Analogs

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Popular Name: (4aR)-4a-allyl-5-hydroxy-1,2,2,6-tetramethoxy-9,10-dihydro-4H-phenanthren-3-one (4aR)-4a-allyl-5-hydroxy-1,2,2,6…

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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) 1.72 6.8 -10.4 1 6 0 74 374.433 6 ↓

Analogs

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Popular Name: 2,3,16-triacetate-15-oxo-23,24-dihydroxycucurbitacin; CPD-5321 2,3,16-triacetate-15-oxo-23,24-d…

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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) 4.99 13.36 -20.07 2 10 0 154 642.786 10 ↓

Analogs

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Popular Name: BLAH BLAH

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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) 2.07 7.36 -5.59 0 2 0 18 238.286 0 ↓

Analogs

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Popular Name: BLAH BLAH

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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) 2.07 7.38 -5.68 0 2 0 18 238.286 0 ↓

Analogs

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Popular Name: BLAH BLAH

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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) 2.07 7.35 -5.71 0 2 0 18 238.286 0 ↓

Analogs

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Popular Name: BLAH BLAH

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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) 2.07 7.31 -4.51 0 2 0 18 238.286 0 ↓

Analogs

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Popular Name: N'-[(Z)-cyclohex-3-en-1-ylidenemethyl]-2-[(3,5-diketo-2H-1,2,4-triazin-6-yl)amino]acetohydrazide N'-[(Z)-cyclohex-3-en-1-ylidenem…

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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) -0.82 -8 -12.82 5 9 0 131 292.299 5 ↓

Analogs

32267594
32267594
32267595
32267595
34568802
34568802
34568804
34568804

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Popular Name: Huperzine A Huperzine A

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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) 2.65 -1.89 -54.12 4 3 1 60 243.33 0 ↓
Mid Mid (pH 6-8) 3.11 -3.29 -50.81 4 3 1 60 243.33 0 ↓

Analogs

4046520
4046520

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Popular Name: (3S)-2'-ethoxy-4,4-dimethyl-2-methylene-spiro[1,9-dihydrocarbazole-3,3'-indole] (3S)-2'-ethoxy-4,4-dimethyl-2-me…

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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) 5.94 0.06 -7.65 1 3 0 37 356.469 2 ↓

Analogs

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Popular Name: (2Z)-2-tetralin-2-ylideneethanamine (2Z)-2-tetralin-2-ylideneethanamine

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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) 1.89 5.51 -44.96 3 1 1 28 174.267 1 ↓

Analogs

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Popular Name: (2Z)-2-(6-bromotetralin-2-ylidene)ethanamine (2Z)-2-(6-bromotetralin-2-yliden…

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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) 2.67 6.13 -47.2 3 1 1 28 253.163 1 ↓

Analogs

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Popular Name: (3Z)-3-tetralin-2-ylidenepropan-1-amine (3Z)-3-tetralin-2-ylidenepropan-…

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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) 2.16 6.29 -44.65 3 1 1 28 188.294 2 ↓

Analogs

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Popular Name: (3Z)-3-(6-bromotetralin-2-ylidene)propan-1-amine (3Z)-3-(6-bromotetralin-2-yliden…

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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) 2.94 6.91 -46.46 3 1 1 28 267.19 2 ↓

Parameters Provided:

ring.id = 500
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 = 500 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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