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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4411135
4411135
4411136
4411136
4411137
4411137
4411139
4411139
3953826
3953826

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Popular Name: Jervine Jervine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.28 Binding ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 284 0.30 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) 4.38 -2.72 -54.39 3 4 1 63 426.621 0 ↓

Analogs

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Popular Name: 2-Chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide 2-Chloro-N-(4-chloro-3-(pyridin-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
ALBU-1-E Serum Albumin (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.27 ADME/T ≤ 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) 3.56 7.07 -22.4 1 5 0 76 421.305 4 ↓

Analogs

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Popular Name: N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphe N-[(3S,5S)-1-(1,3-benzodioxol-5-…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 300 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) 3.14 10.4 -47.48 2 9 1 85 551.708 9 ↓

Analogs

22066163
22066163

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Popular Name: Purmorphamine Purmorphamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.22 Binding ≤ 10μM
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.21 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) 7.90 13.45 -15.01 1 8 0 77 520.637 6 ↓

Analogs

6495261
6495261
6795147
6795147
6795163
6795163
6795782
6795782
6795797
6795797

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Popular Name: Cyclopamine Cyclopamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.31 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) 5.48 9.61 -44.22 3 3 1 46 412.638 0 ↓

Analogs

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Popular Name: GANT 61 GANT 61

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 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) 3.69 14.03 -34.9 1 5 1 27 430.62 7 ↓
Hi High (pH 8-9.5) 3.69 11.48 -3.36 0 5 0 26 429.612 7 ↓
Mid Mid (pH 6-8) 3.69 12.82 -36.75 1 5 1 27 430.62 7 ↓

Analogs

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Popular Name: SANT-2 SANT-2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 98 0.29 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) 5.80 -0.22 -17.63 2 7 0 85 479.964 9 ↓

Analogs

12372218
12372218

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Popular Name: SANT-1 SANT-1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.42 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) 3.16 10.49 -9.82 0 5 0 37 373.504 5 ↓

Analogs

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Popular Name: N-(3-(1H-benzo[d]imidazol-2-yl)-4-chlorophenyl)-3,4,5-trimethoxybenzamide N-(3-(1H-benzo[d]imidazol-2-yl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.32 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) 4.67 -0.2 -18.1 2 7 0 85 437.883 6 ↓

Analogs

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Popular Name: N-[3-(1H-benzoimidazol-2-yl)-4-chloro-phenyl]-4-methoxy-benzamide N-[3-(1H-benzoimidazol-2-yl)-4-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 117 0.36 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) 5.10 9.25 -15.97 2 5 0 67 377.831 4 ↓

Analogs

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Popular Name: N-[3-(1H-benzimidazol-2-yl)-4-chloro-phenyl]benzamide N-[3-(1H-benzimidazol-2-yl)-4-ch…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 163 0.38 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) 5.04 9.95 -14.81 2 4 0 58 347.805 3 ↓

Analogs

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Popular Name: N-[3-(1H-benzoimidazol-2-yl)phenyl]-3,4,5-triethoxy-benzamide N-[3-(1H-benzoimidazol-2-yl)phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 1325 0.25 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) 5.17 -0.5 -22.12 2 7 0 85 445.519 9 ↓

Parameters Provided:

target.name = SHH-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'SHH-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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