UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8781281
8781281
16667063
16667063
17140350
17140350
17142480
17142480
38611729
38611729

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Popular Name: 4,7-dimethyl-2-(1-piperidylmethyl)tetralin-1-one 4,7-dimethyl-2-(1-piperidylmethy…

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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) 5.16 10.76 -11.26 2 6 0 80 411.461 5 ↓
Ref Reference (pH 7) 6.89 9.95 -17.65 2 6 0 83 411.461 5 ↓
Hi High (pH 8-9.5) 6.89 10.95 -67.9 1 6 -1 86 410.453 5 ↓

Analogs

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Popular Name: methyl 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) 4.79 10.56 -14.13 1 5 0 68 340.766 4 ↓

Analogs

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Popular Name: N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]benzenesulfonamide N-[3-(4-ethylpiperazin-1-yl)-1,4…

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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) 3.29 8.69 -48.8 1 7 0 94 425.51 4 ↓
Hi High (pH 8-9.5) 3.29 6.49 -50.55 0 7 -1 93 424.502 4 ↓
Mid Mid (pH 6-8) 2.66 9.58 -46.08 2 7 1 88 426.518 5 ↓

Analogs

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Popular Name: 1-cyano-N'-(3,5-dichloro-2-hydroxy-anilino)-N-[(Z)-(3,5-dichloro-6-oxo-cyclohexa-2,4-dien-1-ylidene) 1-cyano-N'-(3,5-dichloro-2-hydro…

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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) 4.40 6 -28.01 2 7 -1 112 418.047 4 ↓
Hi High (pH 8-9.5) 4.40 7 -80.39 1 7 -2 115 417.039 4 ↓
Hi High (pH 8-9.5) 4.40 6.76 -78.49 1 7 -2 115 417.039 4 ↓

Analogs

16951542
16951542
38614038
38614038
38614771
38614771
38633189
38633189
38633212
38633212

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Popular Name: (4Z)-3-oxo-4-(3-pyridylhydrazono)naphthalene-2-carboxylic (4Z)-3-oxo-4-(3-pyridylhydrazono…

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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) 2.26 8.07 -60.07 1 6 -1 94 292.274 3 ↓
Lo Low (pH 4.5-6) 2.26 7.45 -78.89 2 6 0 96 293.282 3 ↓

Analogs

43910683
43910683
42349756
42349756

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Popular Name: BRD-A33132503-001-01-9 BRD-A33132503-001-01-9

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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) 1.52 4.24 -51.62 3 11 -1 170 559.636 5 ↓
Lo Low (pH 4.5-6) -0.88 5.48 -17.44 3 11 0 164 560.644 5 ↓
Lo Low (pH 4.5-6) 1.52 3.37 -22.43 4 11 0 167 560.644 5 ↓

Analogs

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Popular Name: 4-methoxy-N-[(10-oxo-9-phenanthrylidene)amino]benzamide 4-methoxy-N-[(10-oxo-9-phenanthr…

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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) 4.34 9.27 -19.92 1 5 0 68 356.381 3 ↓

Analogs

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Popular Name: 2,4,6-trimethyl-N-(4-oxo-3-[(phenylsulfonyl)amino]-1(4H)-naphthalenylidene)benzenesulfonamide 2,4,6-trimethyl-N-(4-oxo-3-[(phe…

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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) 5.18 9.67 -28.78 1 7 0 110 494.594 5 ↓

Analogs

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Popular Name: N-[4-acetamido-5-[(2R)-2-methylaziridin-1-yl]-2-[(2S)-2-methylaziridin-1-yl]-3,6-dioxo-cyclohexa-1,4 N-[4-acetamido-5-[(2R)-2-methyla…

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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) -4.21 2.42 -41.2 3 8 1 104 333.368 3 ↓
Mid Mid (pH 6-8) -4.21 2.31 -38.92 3 8 1 104 333.368 3 ↓
Mid Mid (pH 6-8) -0.64 3.87 -26.44 2 8 0 98 332.36 4 ↓

Analogs

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Popular Name: N-[4-acetamido-2,5-bis[(2S)-2-methylaziridin-1-yl]-3,6-dioxo-cyclohexa-1,4-dien-1-yl]acetamide N-[4-acetamido-2,5-bis[(2S)-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) -4.21 2.32 -39.08 3 8 1 104 333.368 3 ↓
Mid Mid (pH 6-8) -0.64 3.87 -26.38 2 8 0 98 332.36 4 ↓

Analogs

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Popular Name: N-[2,5-bis(aziridin-1-yl)-4-(butanoylamino)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]butanamide N-[2,5-bis(aziridin-1-yl)-4-(but…

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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) 2.06 4.68 -33.9 3 8 1 103 361.422 7 ↓
Hi High (pH 8-9.5) 1.43 6.34 -25.95 2 8 0 98 360.414 8 ↓

Analogs

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Popular Name: 4-[(Z)-(4-chloro-3-sulfo-phenyl)azo]-3-hydroxy-naphthalene-2-carboxylic 4-[(Z)-(4-chloro-3-sulfo-phenyl)…

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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) 0.93 6.53 -116.98 1 8 -2 139 404.787 4 ↓

Analogs

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Popular Name: 4-[(Z)-(3-chloro-2-methyl-5-sulfo-phenyl)azo]-3-hydroxy-naphthalene-2-carboxylic 4-[(Z)-(3-chloro-2-methyl-5-sulf…

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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) 1.31 7.03 -125.35 1 8 -2 139 418.814 4 ↓

Analogs

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Popular Name: 4-[(E)-(4-ethoxy-2-sulfo-phenyl)azo]-3-hydroxy-naphthalene-2-carboxylic 4-[(E)-(4-ethoxy-2-sulfo-phenyl)…

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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) 0.69 6.81 -146.4 1 9 -2 148 414.395 6 ↓
Ref Reference (pH 7) 2.29 5.54 -133.72 1 9 -2 152 414.395 6 ↓

Parameters Provided:

ring.id = 2937
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 = 2937 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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