ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

44019169

Analogs

22048571

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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)	-1.73	-2.61	-13.02	4	9	0	136	293.283	2	↓ MOL2 SDF SMILES Flexibase

12219490

Analogs

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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)	2.07	-4.24	-15.37	2	8	0	102	407.261	6	↓ MOL2 SDF SMILES Flexibase

12219491

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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)	1.44	-4.08	-15	2	8	0	102	372.816	6	↓ MOL2 SDF SMILES Flexibase

64539399

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	14	0.39	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	7	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	6.8	0.41	Binding ≤ 1μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	14.3	0.39	Binding ≤ 1μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	6.8	0.41	Binding ≤ 10μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	14.3	0.39	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)	0.95	3.32	-8.69	3	9	0	129	382.424	3	↓ MOL2 SDF SMILES Flexibase

64539400

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	25	0.41	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	5	0.45	Binding ≤ 1μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	25	0.41	Binding ≤ 1μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	5	0.45	Binding ≤ 10μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	25	0.41	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)	0.70	6.4	-9.43	2	8	0	109	352.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	6.82	-34.25	3	8	1	110	353.406	2	↓ MOL2 SDF SMILES Flexibase

64539910

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	6	0.43	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	0.85	0.47	Binding ≤ 1μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	5.7	0.43	Binding ≤ 1μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	0.85	0.47	Binding ≤ 10μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	5.7	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)	0.61	5.45	-8.99	3	8	0	120	366.425	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	5.87	-34.85	4	8	1	121	367.433	2	↓ MOL2 SDF SMILES Flexibase

64540034

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	6	0.55	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	6	0.55	Binding ≤ 1μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	6	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)	0.34	4.61	-8.53	3	8	0	115	285.311	2	↓ MOL2 SDF SMILES Flexibase

64540127

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	113	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	113	0.46	Binding ≤ 1μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	113	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)	-0.20	3.31	-10.29	3	9	0	128	286.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	3.29	-46.23	2	9	-1	127	285.291	2	↓ MOL2 SDF SMILES Flexibase

64540129

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	3940	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	3940	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)	1.19	5.36	-9.39	2	8	0	109	326.36	3	↓ MOL2 SDF SMILES Flexibase

64540447

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	18	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	18	0.45	Binding ≤ 1μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	18	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)	0.68	2.74	-8.93	2	9	0	122	327.348	3	↓ MOL2 SDF SMILES Flexibase

64540449

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	947	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	947	0.35	Binding ≤ 1μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	947	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)	1.19	4.78	-10.18	2	8	0	109	326.36	3	↓ MOL2 SDF SMILES Flexibase

64549151

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	6	0.38	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	5.11	0.39	Binding ≤ 1μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	5.74	0.38	Binding ≤ 1μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	5.11	0.39	Binding ≤ 10μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	5.74	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)	0.50	5.64	-10.74	3	9	0	129	410.478	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	6.06	-36.79	4	9	1	130	411.486	5	↓ MOL2 SDF SMILES Flexibase

64549152

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	68	0.42	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	0.8	0.53	Binding ≤ 1μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	68	0.42	Binding ≤ 1μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	0.8	0.53	Binding ≤ 10μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	68	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)	-0.03	4.11	-14.76	3	9	0	125	327.348	2	↓ MOL2 SDF SMILES Flexibase

40972324

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACOD-1-E	Acyl-CoA Desaturase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACOD_HUMAN	O00767	Acyl-CoA Desaturase, Human	5.6	0.32	Binding ≤ 1μM
ACOD_HUMAN	O00767	Acyl-CoA Desaturase, Human	5.6	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)	3.24	8.77	-14.41	3	9	0	125	498.465	9	↓ MOL2 SDF SMILES Flexibase

40972326

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACOD-1-E	Acyl-CoA Desaturase (cluster #1 Of 1), Eukaryotic	Eukaryotes	36	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACOD_HUMAN	O00767	Acyl-CoA Desaturase, Human	36	0.33	Binding ≤ 1μM
ACOD_HUMAN	O00767	Acyl-CoA Desaturase, Human	36	0.33	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)	2.53	7.64	-14.12	3	9	0	129	470.32	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	8.11	-45.05	4	9	1	130	471.328	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4504
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 4504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4504&filter.purchasability=annotated

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<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', {
        "ring.id": "4504"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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