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)	2.89	9.99	-32.08	1	5	1	51	333.415	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	9.89	-15.69	0	5	0	49	332.407	2	↓ MOL2 SDF SMILES Flexibase

2399103

Analogs

2409249

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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	19	0.36	Binding ≤ 10μM
SMO-1-E	Smoothened Homolog (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.36	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.09	11.48	-33.15	1	5	1	51	395.486	3	↓ MOL2 SDF SMILES Flexibase

1465336

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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	13	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	11.08	-31.57	1	6	1	64	385.447	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	10.93	-14.83	0	6	0	62	384.439	3	↓ MOL2 SDF SMILES Flexibase

1114473

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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	4	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	13.42	-32.06	1	5	1	51	409.513	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	13.26	-14.51	0	5	0	49	408.505	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	13.42	-30.26	1	5	1	51	409.513	3	↓ MOL2 SDF SMILES Flexibase

58538075

Analogs

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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	1870	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)	3.43	9.78	-9.22	0	5	0	34	376.504	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	11.99	-40.97	1	5	1	35	377.512	5	↓ MOL2 SDF SMILES Flexibase

58534567

Analogs

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Vendors

Ark Pharm Building Blocks
- AK152389

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	2000	0.28	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)	3.64	9.33	-9.28	0	5	0	34	394.494	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	11.54	-49.7	1	5	1	35	395.502	5	↓ MOL2 SDF SMILES Flexibase

58538132

Analogs

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Vendors

Ark Pharm Building Blocks
- AK152388

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	823	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)	3.62	9.34	-9.33	0	5	0	34	394.494	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	11.55	-48.47	1	5	1	35	395.502	5	↓ MOL2 SDF SMILES Flexibase

58523811

Analogs

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Vendors

Ark Pharm Building Blocks
- AK152375

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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	126	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	8.94	-9.43	0	5	0	34	362.477	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	11.17	-48.13	1	5	1	35	363.485	5	↓ MOL2 SDF SMILES Flexibase

58534146

Analogs

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Vendors

Ark Pharm Building Blocks
- AK152377

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	76	0.37	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	148	0.35	Binding ≤ 10μM
SMO-1-E	Smoothened Homolog (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	7.69	-12.02	0	5	0	40	367.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	10.82	-41.6	1	5	1	41	368.432	6	↓ MOL2 SDF SMILES Flexibase

14806830

Analogs

22066163

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Popular Name: Purmorphamine Purmorphamine

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And 5 More

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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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

4098868

Analogs

6495261
6795147
6795163
6795782
6795797

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Popular Name: Cyclopamine Cyclopamine

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And 8 More

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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 (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

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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

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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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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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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

19893370

Analogs

12372218

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Popular Name: SANT-1 SANT-1

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And 12 More

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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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

2957171

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And 1 More

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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	109	0.36	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.98	11.61	-13.52	1	3	0	42	390.895	4	↓ MOL2 SDF SMILES Flexibase

3190790

Analogs

410323

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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	13	0.44	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.35	-0.44	-15.38	2	4	0	58	350.805	4	↓ MOL2 SDF SMILES Flexibase

21362693

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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	63	0.37	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.34	9.14	-18.9	1	4	0	55	374.827	4	↓ MOL2 SDF SMILES Flexibase

1124174

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And 4 More

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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	89	0.37	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.25	-1.85	-15.44	1	5	0	68	375.815	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = SMO_HUMAN
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\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=SMO_HUMAN&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_HUMAN"        

    });
</script>