UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 9-[4-[(3-fluorophenyl)methoxy]phenyl]-2,6,7-trihydroxy-xanthen-3-one 9-[4-[(3-fluorophenyl)methoxy]ph…

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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) 4.72 6.99 -26.55 3 6 0 100 444.414 4 ↓
Hi High (pH 8-9.5) 4.72 7.94 -46.26 2 6 -1 103 443.406 4 ↓

Analogs

3861461
3861461

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Popular Name: Ethyl 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate monoperchlorate Ethyl 2-[6-(ethylamino)-3-(ethyl…

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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) 7.11 0.21 -15.51 1 5 0 64 442.559 7 ↓

Analogs

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Popular Name: 1H-chromeno[2,3-d]pyrimidine-2,4,5-trione 1H-chromeno[2,3-d]pyrimidine-2,4…

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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) 1.07 -1.71 -18.01 2 6 0 96 230.179 0 ↓
Mid Mid (pH 6-8) 1.51 -0.71 -43.01 1 6 -1 99 229.171 0 ↓

Analogs

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Popular Name: [6-(diethylamino)-9-[2-(4,5-dihydrothiazol-2-yl)phenyl]xanthen-3-ylidene]-diethyl-ammonium [6-(diethylamino)-9-[2-(4,5-dihy…

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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) 3.44 16.06 -18.6 0 4 1 32 484.689 7 ↓
Mid Mid (pH 6-8) 3.44 16.48 -64.01 1 4 2 33 485.697 7 ↓
Lo Low (pH 4.5-6) 3.44 16.64 -34.94 2 4 0 35 486.705 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydroxyphenyl)-3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropy 2-(3,4-dihydroxyphenyl)-3-hydrox…

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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) 0.19 -9.35 -32.72 7 11 0 190 448.38 4 ↓

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) 2.10 3.61 -6.76 0 2 0 24 132.118 0 ↓

Analogs

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Popular Name: 2,8-Dimethylnaphtho[3,2,1-Kl]xanthene 2,8-Dimethylnaphtho[3,2,1-Kl]xan…

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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) 6.69 2.3 -9.99 0 1 0 13 296.369 0 ↓

Analogs

31302613
31302613
4521864
4521864

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Popular Name: 5(6)-TAMRA 5(6)-TAMRA

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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) 1.62 13.72 -83.57 0 7 0 98 429.452 5 ↓
Ref Reference (pH 7) 0.76 12.78 -74.81 0 7 -1 100 429.452 4 ↓

Analogs

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Popular Name: 2-benzylchromeno[2,3-c]pyrazol-3-one 2-benzylchromeno[2,3-c]pyrazol-3…

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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) 0.18 5.01 -34.74 1 4 1 50 277.303 2 ↓

Analogs

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Popular Name: 8-hydroxy-2-(o-tolyl)chromeno[2,3-c]pyrazol-3-one 8-hydroxy-2-(o-tolyl)chromeno[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) 0.42 3.43 -30.53 2 5 1 70 293.302 1 ↓
Hi High (pH 8-9.5) 0.42 4.35 -43.87 1 5 0 73 292.294 1 ↓

Analogs

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Popular Name: [7-(2-carboxyphenyl)-3-hydroxy-benzo[c]xanthen-10-ylidene]-dimethyl-ammonium [7-(2-carboxyphenyl)-3-hydroxy-b…

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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) 1.81 11.46 -40.96 1 5 0 77 409.441 2 ↓

Analogs

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Popular Name: 1-(2-diethylaminoethylamino)-7-hydroxy-4-methyl-xanthen-9-one 1-(2-diethylaminoethylamino)-7-h…

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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) 4.25 6.1 -88.86 4 5 2 72 342.439 5 ↓
Hi High (pH 8-9.5) 4.06 5.24 -9.2 2 5 0 66 340.423 6 ↓

Analogs

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Popular Name: N,N-diethyl-2-BLAHyl-ethanamine N,N-diethyl-2-BLAHyl-ethanamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 8500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 8500 0.27 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) 3.65 10.04 -41.8 2 6 1 64 348.43 5 ↓
Hi High (pH 8-9.5) 3.65 8.08 -30.47 2 6 1 64 348.43 5 ↓
Hi High (pH 8-9.5) 3.65 7.93 -13.1 1 6 0 63 347.422 5 ↓

Parameters Provided:

ring.id = 2116
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 = 2116 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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