UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Isobromindione (INN) Isobromindione (INN)

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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) 4.33 7.72 -41.78 0 2 -1 40 300.131 1 ↓
Mid Mid (pH 6-8) 3.65 7.71 -8.63 0 2 0 34 301.139 1 ↓
Mid Mid (pH 6-8) 4.33 6.75 -19.17 1 2 0 37 301.139 1 ↓

Analogs

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Popular Name: 2-{[(hydroxymethyl)amino]methylene}-1H-indene-1,3(2H)-dione 2-{[(hydroxymethyl)amino]methyle…

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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) 0.94 -0.79 -44.77 1 4 -1 73 202.189 2 ↓
Mid Mid (pH 6-8) 0.42 0.31 -11.22 2 4 0 66 203.197 2 ↓

Analogs

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Popular Name: 2-(C-methyl-N-(3-morpholinopropyl)carbonimidoyl)indane-1,3-dione 2-(C-methyl-N-(3-morpholinopropy…

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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) 2.18 4.29 -42.38 0 5 -1 65 313.377 5 ↓
Mid Mid (pH 6-8) 2.18 6.62 -48.62 1 5 0 66 314.385 5 ↓

Analogs

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Popular Name: 2,3,5-trichloroinden-1-one 2,3,5-trichloroinden-1-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) 3.98 6.89 -3.7 0 1 0 17 233.481 0 ↓

Analogs

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Popular Name: 4-{[(3-oxo-2-phenyl-2,3-dihydro-1H-inden-1-yliden)amino]methyl}benzenecarboxylic acid 4-{[(3-oxo-2-phenyl-2,3-dihydro-…

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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) 4.93 11.43 -60.39 1 4 -1 69 354.385 5 ↓

Analogs

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Popular Name: 2-{1-[(4-chlorobenzyl)amino]ethylidene}-1H-indene-1,3(2H)-dione 2-{1-[(4-chlorobenzyl)amino]ethy…

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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) 4.11 8.52 -39.69 0 3 -1 52 310.76 3 ↓
Mid Mid (pH 6-8) 3.56 5.86 -12.36 0 3 0 47 311.768 3 ↓

Analogs

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Popular Name: 2-[1-[2-(4-fluorophenyl)ethylamino]ethylidene]indane-1,3-dione 2-[1-[2-(4-fluorophenyl)ethylami…

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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) 4.00 8.86 -40.08 0 3 -1 52 308.332 4 ↓
Mid Mid (pH 6-8) 4.00 1.31 -37.52 2 3 1 51 310.348 4 ↓
Lo Low (pH 4.5-6) 3.48 7.95 -12.37 1 3 0 46 309.34 4 ↓

Analogs

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Popular Name: 2-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-4-(1,3-dioxo-1,3-dihydro-2H-inden-2-yliden)-6-(2-pyridinyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione 2-(2-{[3-chloro-5-(trifluorometh…

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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) 3.29 9.01 -52.89 1 9 -1 128 580.93 7 ↓

Analogs

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Popular Name: 7-(4-methoxyphenoxy)-3-phenyl-2-(2-pyridinylmethyl)-1H-inden-1-one 7-(4-methoxyphenoxy)-3-phenyl-2-…

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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) 6.32 2.8 -13.06 0 4 0 48 419.48 6 ↓
Lo Low (pH 4.5-6) 6.32 2.88 -34.42 1 4 1 49 420.488 6 ↓

Analogs

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Popular Name: 7-(4-methoxyphenoxy)-3-phenyl-2-(4-pyridinylmethyl)-1H-inden-1-one 7-(4-methoxyphenoxy)-3-phenyl-2-…

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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) 6.20 2.28 -12.98 0 4 0 48 419.48 6 ↓
Lo Low (pH 4.5-6) 6.20 2.4 -37.13 1 4 1 49 420.488 6 ↓

Analogs

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Popular Name: 2-[[(Z)-2,2-dimethylhydrazono](4-methoxyphenyl)methyl]-1H-indene-1,3(2H)-dione 2-[[(Z)-2,2-dimethylhydrazono](4…

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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) 3.31 8.06 -46.41 0 5 -1 65 321.356 4 ↓
Ref Reference (pH 7) 3.31 8.35 -45.6 0 5 -1 65 321.356 4 ↓
Mid Mid (pH 6-8) 2.76 7.94 -14.04 0 5 0 59 322.364 4 ↓

Analogs

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Popular Name: 2-{[(4-methyl-1H-pyrazol-5-yl)amino]methylene}-1H-indene-1,3(2H)-dione 2-{[(4-methyl-1H-pyrazol-5-yl)am…

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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 5.87 -40.57 1 5 -1 81 252.253 2 ↓
Mid Mid (pH 6-8) 1.61 -2.4 -12.17 1 5 0 75 253.261 2 ↓

Analogs

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Popular Name: 2-[1-(4-nitrophenyl)aminoethylidene]indane-1,3-dione 2-[1-(4-nitrophenyl)aminoethylid…

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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) 3.69 8.83 -35.91 0 6 -1 98 307.285 3 ↓

Analogs

5287801
5287801

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Popular Name: 2-{[(1,3-dioxo-1,3-dihydro-2H-inden-2-yliden)methyl]amino}benzenecarboxylic acid 2-{[(1,3-dioxo-1,3-dihydro-2H-in…

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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) 3.33 8.72 -132.08 0 5 -2 93 291.262 3 ↓

Analogs

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Popular Name: 2-{[(1,3-dioxo-1,3-dihydro-2H-inden-2-yliden)methyl]amino}-5-methylbenzenecarboxylic acid 2-{[(1,3-dioxo-1,3-dihydro-2H-in…

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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) 3.75 9.39 -133.51 0 5 -2 93 305.289 3 ↓

Analogs

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Popular Name: 2-[2-furyl-(1-hydroxy-3-oxo-inden-2-yl)-methyl]indane-1,3-dione 2-[2-furyl-(1-hydroxy-3-oxo-inde…

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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) 3.98 10.56 -134.06 0 5 -2 93 368.344 3 ↓
Mid Mid (pH 6-8) 3.43 10.51 -52.82 0 5 -1 87 369.352 3 ↓
Lo Low (pH 4.5-6) 2.87 10.46 -13.16 0 5 0 81 370.36 3 ↓

Analogs

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Popular Name: 2-[(1-hydroxy-3-oxo-inden-2-yl)-(3-nitrophenyl)-methyl]indane-1,3-dione 2-[(1-hydroxy-3-oxo-inden-2-yl)-…

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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) 4.66 12.77 -124.75 0 7 -2 126 423.38 4 ↓
Mid Mid (pH 6-8) 4.10 13.95 -48.19 0 7 -1 120 424.388 4 ↓

Analogs

5334388
5334388
5387649
5387649
5401040
5401040

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Popular Name: 2-(4-dimethylaminophenyl)indane-1,3-dione 2-(4-dimethylaminophenyl)indane-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 4500 0.37 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) 3.65 8.55 -46.26 0 3 -1 43 264.304 2 ↓

Analogs

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Popular Name: 2-(2-methoxyphenyl)indane-1,3-dione 2-(2-methoxyphenyl)indane-1,3-dione

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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) 3.55 7.52 -49.29 0 3 -1 49 251.261 2 ↓
Mid Mid (pH 6-8) 2.40 6.42 -13.55 0 3 0 43 252.269 2 ↓

Analogs

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Popular Name: N-(1-aza-2-(1,3-dioxoindan-2-yl)prop-1-enyl)-2-(4-chloro-2-methylphenoxy)ethanamide N-(1-aza-2-(1,3-dioxoindan-2-yl)…

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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) 3.85 9.21 -44.24 1 6 -1 91 383.811 5 ↓
Ref Reference (pH 7) 3.33 9.56 -21.15 2 6 0 85 384.819 5 ↓
Mid Mid (pH 6-8) 3.30 8.26 -20.02 1 6 0 85 384.819 5 ↓

Analogs

5424029
5424029
4531161
4531161
208747
208747

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Popular Name: 2-(2,3-dimethyl-1-naphthyl)indane-1,3-dione 2-(2,3-dimethyl-1-naphthyl)indan…

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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) 5.48 11.33 -49.89 0 2 -1 40 299.349 1 ↓
Mid Mid (pH 6-8) 4.33 10.26 -14.19 0 2 0 34 300.357 1 ↓

Analogs

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Popular Name: MFCD18384857 MFCD18384857

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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) 3.40 10.5 -46.63 1 6 0 74 372.465 6 ↓
Mid Mid (pH 6-8) 3.40 8.31 -44.09 0 6 -1 73 371.457 6 ↓
Lo Low (pH 4.5-6) 2.66 10.54 -45.98 1 6 1 68 373.473 6 ↓

Analogs

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Popular Name: 3-(((1,3-dioxoindan-2-ylidene)methyl)amino)benzoic acid 3-(((1,3-dioxoindan-2-ylidene)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) 3.17 8.31 -109.46 0 5 -2 93 291.262 3 ↓

Analogs

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Popular Name: 4-(((1,3-dioxoindan-2-ylidene)methyl)amino)benzoic acid 4-(((1,3-dioxoindan-2-ylidene)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) 3.19 8.27 -100.19 0 5 -2 93 291.262 3 ↓

Analogs

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Popular Name: 2-(((1,3-dioxoindan-2-ylidene)methyl)amino)-6-methylbenzoic acid 2-(((1,3-dioxoindan-2-ylidene)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) 3.21 9.11 -138.38 0 5 -2 93 305.289 3 ↓

Analogs

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Popular Name: 2-[1-(2-hydroxy-5-nitro-anilino)ethylidene]indane-1,3-dione 2-[1-(2-hydroxy-5-nitro-anilino)…

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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) 3.40 6.05 -42.53 1 7 -1 119 323.284 3 ↓
Mid Mid (pH 6-8) 3.40 6.82 -110.86 0 7 -2 121 322.276 3 ↓
Lo Low (pH 4.5-6) 2.88 6.47 -13.23 2 7 0 112 324.292 3 ↓

Parameters Provided:

ring.id = 288
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 = 288 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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