ZINC 12

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	11.71	-33.61	1	5	1	51	401.515	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	11.56	-13.79	0	5	0	49	400.507	3	↓ MOL2 SDF SMILES Flexibase

4098868

Analogs

6495261
6795147
6795163
6795782
6795797

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Popular Name: Cyclopamine Cyclopamine

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Vendors

And 8 More

Activity (Go SEA)

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

33359324

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

American Custom Chemicals Corp.
- HCH0316766

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SMO-1-E	Smoothened Homolog (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.07	12.96	-15.02	2	4	0	54	521.608	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.07	14.25	-50.62	3	4	1	59	522.616	7	↓ MOL2 SDF SMILES Flexibase

43197966

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

American Custom Chemicals Corp.
- CHM0292845
Chembo Pharma
- KB-66903

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SMO-1-E	Smoothened Homolog (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.34	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.00	12.55	-79.95	3	6	2	68	441.579	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	12.42	-38.33	2	6	1	67	440.571	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	12.19	-30.35	2	6	1	67	440.571	5	↓ MOL2 SDF SMILES Flexibase

1393434

Analogs

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Popular Name: DNC009731 DNC009731

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SMO-1-E	Smoothened Homolog (cluster #1 Of 1), Eukaryotic	Eukaryotes	4237	0.26	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.75	-1.88	-11.24	0	4	0	32	380.495	4	↓ MOL2 SDF SMILES Flexibase

16480912

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SMO-1-E	Smoothened Homolog (cluster #1 Of 1), Eukaryotic	Eukaryotes	1243	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.85	10.83	-12.7	0	5	0	45	381.483	4	↓ MOL2 SDF SMILES Flexibase

33315026

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SMO-1-E	Smoothened Homolog (cluster #1 Of 1), Eukaryotic	Eukaryotes	690	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	9.56	-81.64	2	6	2	61	384.487	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.15	-14.5	0	6	0	58	382.471	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	9.28	-33.59	1	6	1	59	383.479	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = SMO_MOUSE
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'SMO\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=SMO_MOUSE&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "SMO_MOUSE"        

    });
</script>