ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

4668239

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.45	Binding ≤ 10μM
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3790	0.28	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)	4.00	10.44	-18.2	1	7	0	87	369.421	5	↓ MOL2 SDF SMILES Flexibase

361399

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	25	0.56	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)	4.14	0.17	-12.62	1	3	0	38	296.153	3	↓ MOL2 SDF SMILES Flexibase

40854

Analogs

40162531

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.56	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)	4.77	0.02	-11.04	1	2	0	29	300.572	2	↓ MOL2 SDF SMILES Flexibase

91556

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	54	0.60	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)	4.11	0.15	-9.42	1	2	0	29	266.127	2	↓ MOL2 SDF SMILES Flexibase

16505229

Analogs

26532161
31674705

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1920	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)	2.23	4.54	-19.97	3	7	0	110	287.275	4	↓ MOL2 SDF SMILES Flexibase

16505435

Analogs

26532161

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Vendors

UORSY Make-on-demand
- PB135481446

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	29	0.39	Binding ≤ 10μM
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	175	0.35	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)	4.74	8.83	-20.4	2	7	0	96	363.373	6	↓ MOL2 SDF SMILES Flexibase

4668240

Analogs

6289392

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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
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.44	Binding ≤ 10μM
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	17	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)	3.25	9.09	-19.13	1	7	0	87	341.367	5	↓ MOL2 SDF SMILES Flexibase

4668242

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	12	0.43	Binding ≤ 10μM
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.42	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)	3.76	0.44	-19.85	1	7	0	87	355.394	5	↓ MOL2 SDF SMILES Flexibase

4895971

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And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	103	0.38	Binding ≤ 10μM
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	79	0.38	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)	2.70	7.44	-20.52	1	8	0	97	357.366	5	↓ MOL2 SDF SMILES Flexibase

4977928

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	164	0.35	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	0.69	-62.39	2	8	1	91	371.417	5	↓ MOL2 SDF SMILES Flexibase

101760

Analogs

31674705

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And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	189	0.47	Binding ≤ 10μM
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	665	0.43	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)	2.80	0.97	-19.49	1	6	0	84	272.26	4	↓ MOL2 SDF SMILES Flexibase

37247993

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	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)	2.91	6.51	-19.34	1	6	0	84	290.25	4	↓ MOL2 SDF SMILES Flexibase

299616

Analogs

37981360

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And 11 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	37	0.50	Binding ≤ 10μM
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	12	0.53	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)	3.43	0.8	-18.45	1	6	0	84	306.705	4	↓ MOL2 SDF SMILES Flexibase

7609882

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	21	0.51	Binding ≤ 10μM
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	43	0.49	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)	3.56	0.24	-18.25	1	6	0	84	351.156	4	↓ MOL2 SDF SMILES Flexibase

3069974

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	262	0.37	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)	2.68	1.93	-27.69	1	8	0	101	338.323	5	↓ MOL2 SDF SMILES Flexibase

16650566

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	229	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)	3.12	5.91	-14.03	1	3	0	38	263.243	3	↓ MOL2 SDF SMILES Flexibase

16029990

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS008464807

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	694	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	5.66	-19.97	1	6	0	76	392.452	5	↓ MOL2 SDF SMILES Flexibase

63059969

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1580	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)	3.40	6.5	-11.72	1	3	0	38	259.28	3	↓ MOL2 SDF SMILES Flexibase

12878439

Analogs

42806435

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-1-E	Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.35	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)	1.71	3.33	-21.79	1	5	0	72	305.355	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = TAAR1-1-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 'TAAR1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=TAAR1-1-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": "TAAR1-1-E",        
        "target.type": "B10"        

    });
</script>