UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (morpholinoBLAHyl)hydrazine (morpholinoBLAHyl)hydrazine

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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) 1.71 4.64 -10.79 3 7 0 89 342.428 2 ↓

Analogs

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Popular Name: methylsulfanyl-N-(3-morpholinopropyl)-phenyl-BLAHamine methylsulfanyl-N-(3-morpholinopr…

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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) 5.55 10.19 -12.69 1 6 0 63 491.686 7 ↓

Analogs

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Popular Name: (2R)-1-[[(2R)-2-hydroxypropyl]-(morpholinoBLAHyl)amino]propan-2-ol (2R)-1-[[(2R)-2-hydroxypropyl]-(…

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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) 2.03 3.32 -11.64 2 8 0 95 443.573 6 ↓

Analogs

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Popular Name: (2S)-1-[[(2S)-2-hydroxypropyl]-(morpholinoBLAHyl)amino]propan-2-ol (2S)-1-[[(2S)-2-hydroxypropyl]-(…

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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) 2.03 2.6 -13.16 2 8 0 95 443.573 6 ↓

Analogs

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Popular Name: morpholino-piperazin-1-yl-BLAH morpholino-piperazin-1-yl-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) 1.86 8.08 -51.77 2 7 1 71 397.528 2 ↓
Hi High (pH 8-9.5) 1.86 6.78 -9.26 1 7 0 66 396.52 2 ↓

Analogs

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Popular Name: butyl-methylsulfanyl-N-(2-morpholinoethyl)BLAHamine butyl-methylsulfanyl-N-(2-morpho…

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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) 5.46 8.82 -11.44 1 6 0 63 457.669 8 ↓
Lo Low (pH 4.5-6) 5.46 11.54 -88.72 3 6 2 66 459.685 8 ↓

Analogs

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Popular Name: 2-[4-(isobutyl-methylsulfanyl-BLAHyl)piperazin-1-yl]ethanol 2-[4-(isobutyl-methylsulfanyl-BL…

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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) 4.77 6.38 -12.21 1 6 0 65 457.669 6 ↓

Analogs

2405343
2405343

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Popular Name: isopropyl-methylsulfanyl-(2-morpholinoethylsulfanyl)BLAH isopropyl-methylsulfanyl-(2-morp…

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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) 5.62 9.29 -10.14 0 5 0 51 460.694 6 ↓

Analogs

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Popular Name: methylsulfanyl-N-(3-morpholinopropyl)-propyl-BLAHamine methylsulfanyl-N-(3-morpholinopr…

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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) 5.17 8.82 -11.8 1 6 0 63 457.669 8 ↓

Analogs

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Popular Name: 2-[methyl-(morpholinoBLAHyl)amino]ethanol 2-[methyl-(morpholinoBLAHyl)amin…

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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) 1.94 6.45 -11.9 1 7 0 75 385.493 4 ↓

Analogs

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Popular Name: (4-benzhydrylpiperazin-1-yl)-propyl-BLAH (4-benzhydrylpiperazin-1-yl)-pro…

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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) 6.86 16.04 -8.89 0 5 0 45 519.718 6 ↓

Analogs

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Popular Name: 2-[4-(phenylBLAHyl)piperazin-1-yl]ethanol 2-[4-(phenylBLAHyl)piperazin-1-y…

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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) 3.43 6.95 -11.61 1 6 0 65 431.565 4 ↓

Analogs

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Popular Name: [isopropyl-(methylthio)BLAHyl]hydrazine [isopropyl-(methylthio)BLAHyl]hy…

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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) 4.39 -7.56 -10.12 3 5 0 76 345.497 3 ↓

Analogs

2211705
2211705
2213896
2213896

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Popular Name: isobutyl-(propylBLAHyl)amine isobutyl-(propylBLAHyl)amine

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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) 4.67 -2.42 -8.01 1 4 0 50 340.496 5 ↓

Analogs

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Popular Name: isobutyl-(isopropylBLAHyl)amine isobutyl-(isopropylBLAHyl)amine

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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) 4.65 -2.16 -7.89 1 4 0 50 340.496 4 ↓

Analogs

541030
541030

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Popular Name: (2R)-1-[(isopropylBLAHyl)amino]propan-2-ol (2R)-1-[(isopropylBLAHyl)amino]p…

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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) 3.26 6.39 -9.29 2 5 0 71 342.468 4 ↓

Analogs

541029
541029

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Popular Name: (2S)-1-[(isopropylBLAHyl)amino]propan-2-ol (2S)-1-[(isopropylBLAHyl)amino]p…

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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) 3.26 6.34 -9.38 2 5 0 71 342.468 4 ↓

Analogs

2406699
2406699
2453706
2453706

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Popular Name: 2-[(isopropylBLAHyl)-methyl-amino]ethanol 2-[(isopropylBLAHyl)-methyl-amin…

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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) 3.14 -4.88 -10.15 1 5 0 62 342.468 4 ↓

Analogs

2212626
2212626
2215896
2215896
2231469
2231469
2331399
2331399
2400365
2400365

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Popular Name: propyl(pyrrolidino)BLAH propyl(pyrrolidino)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) 4.20 -3.54 -8.52 0 4 0 41 338.48 3 ↓

Analogs

2225587
2225587
4889281
4889281

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Popular Name: diethyl-(propylBLAHyl)amine diethyl-(propylBLAHyl)amine

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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) 4.54 -1.95 -8.17 0 4 0 41 340.496 5 ↓

Analogs

2411135
2411135
2413154
2413154
5270290
5270290
5322222
5322222
5478572
5478572

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Popular Name: 2-[methyl-(propylBLAHyl)amino]ethanol 2-[methyl-(propylBLAHyl)amino]et…

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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) 3.16 -5.12 -10.3 1 5 0 62 342.468 5 ↓

Analogs

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Popular Name: 4-phenyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine 4-phenyl-2,3-dihydro-1H-cyclopen…

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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 -3.68 -9.87 2 4 0 64 318.405 1 ↓
Lo Low (pH 4.5-6) 3.55 -3.46 -38.93 3 4 1 65 319.413 1 ↓
Lo Low (pH 4.5-6) 3.55 -3.39 -33.5 3 4 1 65 319.413 1 ↓

Analogs

541437
541437
2225587
2225587

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Popular Name: butyl-N,N-diethyl-BLAHamine butyl-N,N-diethyl-BLAHamine

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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) 5.10 -1.83 -8.18 0 4 0 41 354.523 6 ↓

Analogs

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Popular Name: butyl-(2-methylprop-2-enylsulfanyl)BLAH butyl-(2-methylprop-2-enylsulfan…

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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) 6.04 -1.07 -7.98 0 3 0 38 369.559 6 ↓

Analogs

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Popular Name: dimethyl-morpholino-N-(2-morpholinoethyl)BLAHamine dimethyl-morpholino-N-(2-morphol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 333 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 333 0.27 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 333 0.27 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) 3.09 7.53 -9.26 1 8 0 76 468.627 5 ↓
Mid Mid (pH 6-8) 3.09 9.8 -45.52 2 8 1 77 469.635 5 ↓
Mid Mid (pH 6-8) 3.09 7.97 -28.14 2 8 1 77 469.635 5 ↓

Parameters Provided:

ring.id = 25985
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 = 25985 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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