ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

359757

Analogs

359759
359762
3173766

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Popular Name: Vesamicol Vesamicol

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Vendors

And 16 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	34	0.55	Binding ≤ 10μM
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.55	Binding ≤ 10μM
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.55	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	34	0.55	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)	3.57	7.72	-33.08	2	2	1	25	260.401	2	↓ MOL2 SDF SMILES Flexibase

3173766

Analogs

359757

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.55	Binding ≤ 10μM
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.55	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)	3.57	8.1	-34.01	2	2	1	25	260.401	2	↓ MOL2 SDF SMILES Flexibase

1662183

Analogs

3634256

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.47	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)	2.18	-0.96	-34.38	2	2	1	25	206.309	3	↓ MOL2 SDF SMILES Flexibase

5682236

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	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)	6.00	2.94	-39.46	1	3	1	30	364.509	5	↓ MOL2 SDF SMILES Flexibase

5682238

Analogs

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	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)	6.00	2.7	-38.99	1	3	1	30	364.509	5	↓ MOL2 SDF SMILES Flexibase

5682240

Analogs

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	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)	6.00	2.73	-38.84	1	3	1	30	364.509	5	↓ MOL2 SDF SMILES Flexibase

5682242

Analogs

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	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)	6.00	2.96	-39.38	1	3	1	30	364.509	5	↓ MOL2 SDF SMILES Flexibase

28234701

Analogs

34676206
34676207
21804887

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.45	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)	2.70	5.45	-36.06	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

28234710

Analogs

34676206
34676207
21804887

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.45	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)	2.70	5.6	-36.18	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

37491161

Analogs

21804887
34676206
34676207

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.45	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)	2.70	5.41	-32.88	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

37491162

Analogs

21804887
34676206
34676207

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.45	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)	2.70	5.37	-32.92	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

28232207

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.44	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)	2.49	6.56	-32.1	2	2	1	25	232.347	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	4.23	-5.3	1	2	0	23	231.339	1	↓ MOL2 SDF SMILES Flexibase

28232218

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.44	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)	2.49	6.8	-32.91	2	2	1	25	232.347	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	4.5	-5.06	1	2	0	23	231.339	1	↓ MOL2 SDF SMILES Flexibase

28238008

Analogs

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- BBV-32033525

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.48	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)	2.69	3.31	-5.02	1	3	0	27	260.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.59	-33.86	2	3	1	28	261.389	2	↓ MOL2 SDF SMILES Flexibase

28238014

Analogs

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Vendors

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- BBV-32033525

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.48	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)	2.69	3.04	-5.21	1	3	0	27	260.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.36	-33.34	2	3	1	28	261.389	2	↓ MOL2 SDF SMILES Flexibase

28238018

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.48	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)	2.69	2.93	-5.24	1	3	0	27	260.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.24	-33.5	2	3	1	28	261.389	2	↓ MOL2 SDF SMILES Flexibase

28238024

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.48	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)	2.69	3.3	-5	1	3	0	27	260.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.63	-33.84	2	3	1	28	261.389	2	↓ MOL2 SDF SMILES Flexibase

28236634

Analogs

44126119
44126124
44126128
44126132
44126136

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.46	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)	3.68	8.88	-32.42	2	2	1	25	274.428	3	↓ MOL2 SDF SMILES Flexibase

28236639

Analogs

44126119
44126124
44126128
44126132
44126136

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Vendors

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.46	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)	3.68	8.54	-32.1	2	2	1	25	274.428	3	↓ MOL2 SDF SMILES Flexibase

28236642

Analogs

44126119
44126124
44126128
44126132
44126136

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.46	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)	3.68	8.53	-32.12	2	2	1	25	274.428	3	↓ MOL2 SDF SMILES Flexibase

28236646

Analogs

44126119
44126124
44126128
44126132
44126136

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Vendors

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.46	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)	3.68	8.89	-32.3	2	2	1	25	274.428	3	↓ MOL2 SDF SMILES Flexibase

359759

Analogs

359762
3173766
359757

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And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.55	Binding ≤ 10μM
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.46	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)	3.57	7.72	-33.07	2	2	1	25	260.401	2	↓ MOL2 SDF SMILES Flexibase

359762

Analogs

3173766
359757

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And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.55	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)	3.57	8.09	-34.02	2	2	1	25	260.401	2	↓ MOL2 SDF SMILES Flexibase

28231319

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.43	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)	2.74	2.61	-6.2	1	4	0	36	290.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	4.94	-36.1	2	4	1	37	291.415	3	↓ MOL2 SDF SMILES Flexibase

28231323

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.43	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)	2.74	2.27	-6.37	1	4	0	36	290.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	4.58	-35.91	2	4	1	37	291.415	3	↓ MOL2 SDF SMILES Flexibase

28231328

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.43	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)	2.74	2.24	-6.47	1	4	0	36	290.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	4.55	-35.85	2	4	1	37	291.415	3	↓ MOL2 SDF SMILES Flexibase

28231333

Analogs

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Vendors

Enamine BB Make on Demand
- BBV-32033605

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.43	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)	2.74	2.63	-6.12	1	4	0	36	290.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	4.9	-36.28	2	4	1	37	291.415	3	↓ MOL2 SDF SMILES Flexibase

28233945

Analogs

36459633
37873799
37873800
37873801
37873802

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.44	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)	2.50	6.49	-32.19	2	2	1	25	220.336	3	↓ MOL2 SDF SMILES Flexibase

28233951

Analogs

36459633
37873799
37873800
37873801
37873802

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
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.44	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)	2.50	6.18	-31.47	2	2	1	25	220.336	3	↓ MOL2 SDF SMILES Flexibase

5682074

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.49	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)	3.08	-0.67	-33.78	2	2	1	24	258.385	2	↓ MOL2 SDF SMILES Flexibase

5682076

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
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.49	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)	3.08	-0.97	-32.61	2	2	1	24	258.385	2	↓ MOL2 SDF SMILES Flexibase

6579217

Analogs

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Vendors

BOC Sciences BB
- 153215-70-4

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	209	0.35	Binding ≤ 10μM
VACHT-1-E	Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.40	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)	4.26	10.36	-36.4	2	3	1	34	370.488	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = VACHT-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 'VACHT-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=VACHT-1-E&target.type=B10&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', {
        "target.name": "VACHT-1-E",        
        "target.type": "B10"        

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