ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36113834

Analogs

12405568

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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)	-2.38	-0.45	-66.09	4	13	-1	192	463.452	6	↓ MOL2 SDF SMILES Flexibase

36113837

Analogs

12405568

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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)	-2.38	-0.77	-60.47	4	13	-1	192	463.452	6	↓ MOL2 SDF SMILES Flexibase

36124161

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)	1.21	4.77	-21.19	4	10	0	134	524.319	5	↓ MOL2 SDF SMILES Flexibase

36124165

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)	1.21	4.52	-16.78	4	10	0	134	524.319	5	↓ MOL2 SDF SMILES Flexibase

36124169

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)	1.21	3.81	-18.07	4	10	0	134	524.319	5	↓ MOL2 SDF SMILES Flexibase

56834499

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DNM3B-1-E	DNA (cytosine-5)-methyltransferase 3B (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DNM3B_HUMAN	Q9UBC3	DNA (cytosine-5)-methyltransferase 3B, Human	1000	0.25	Binding ≤ 1μM
DNM3B_HUMAN	Q9UBC3	DNA (cytosine-5)-methyltransferase 3B, Human	1000	0.25	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)	-1.00	4.12	-52.75	6	11	0	173	474.543	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.00	3.77	-57.38	5	11	-1	171	473.535	10	↓ MOL2 SDF SMILES Flexibase

56834502

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DNM3B-1-E	DNA (cytosine-5)-methyltransferase 3B (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DNM3B_HUMAN	Q9UBC3	DNA (cytosine-5)-methyltransferase 3B, Human	900	0.23	Binding ≤ 1μM
DNM3B_HUMAN	Q9UBC3	DNA (cytosine-5)-methyltransferase 3B, Human	900	0.23	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)	-0.96	2.71	-55.47	6	13	0	192	534.595	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.96	2.41	-59.98	5	13	-1	190	533.587	12	↓ MOL2 SDF SMILES Flexibase

60021042

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)	2.98	0.53	-15.71	4	10	0	135	547.737	6	↓ MOL2 SDF SMILES Flexibase

13796800

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	641	0.33	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	1860	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	641	0.33	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	641	0.33	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	1860	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)	2.16	4.33	-14.18	3	8	0	105	375.816	5	↓ MOL2 SDF SMILES Flexibase

13796803

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	159	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	159	0.34	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	159	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)	2.45	5.88	-14.06	3	8	0	105	401.492	7	↓ MOL2 SDF SMILES Flexibase

13796806

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5875	0.25	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7990	0.25	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	647	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	647	0.30	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	5875	0.25	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	7990	0.25	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	647	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)	2.96	6.68	-13.91	3	8	0	105	415.519	8	↓ MOL2 SDF SMILES Flexibase

13796809

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	211	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	211	0.32	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	211	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)	2.82	6.53	-13.84	3	8	0	105	415.519	7	↓ MOL2 SDF SMILES Flexibase

13796811

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	270	0.34	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	457	0.33	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	188	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	270	0.34	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	457	0.33	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	188	0.35	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	270	0.34	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	457	0.33	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	188	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)	3.22	5.42	-13.59	3	8	0	105	501.712	5	↓ MOL2 SDF SMILES Flexibase

38576043

Analogs

43021273
43021275
43021278
43021281
62178624

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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)	-1.00	5.13	-54.46	6	11	0	173	474.543	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.00	4.85	-53.75	5	11	-1	171	473.535	10	↓ MOL2 SDF SMILES Flexibase

39264777

Analogs

49000225
49000227
34291654

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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)	1.07	2.35	-17.17	4	10	0	137	429.477	9	↓ MOL2 SDF SMILES Flexibase

39264778

Analogs

49000225
49000227
34291654

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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)	0.62	4.48	-18.01	3	10	0	141	410.434	7	↓ MOL2 SDF SMILES Flexibase

39264791

Analogs

49021713
5683197
1318428

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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)	1.16	3.04	-15.71	3	9	0	117	371.397	5	↓ MOL2 SDF SMILES Flexibase

39264796

Analogs

49021713
580569
1081235

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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)	1.54	3.98	-15.59	3	9	0	117	385.424	6	↓ MOL2 SDF SMILES Flexibase

39264950

Analogs

49021713
4089257
1318430

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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)	0.53	1.2	-17.74	4	10	0	137	401.423	7	↓ MOL2 SDF SMILES Flexibase

39264955

Analogs

580569
4257486

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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)	1.19	5.46	-49.51	4	10	1	121	429.501	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	2.99	-15.13	3	10	0	120	428.493	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 55561
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 = 55561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=55561&filter.purchasability=annotated

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', {
        "ring.id": "55561"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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