ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

5562695

Analogs

622800
622806

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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)	2.11	4.05	-15.22	4	7	0	117	371.4	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	3.38	-15.62	4	7	0	117	371.4	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	4.23	-64.08	5	7	1	118	372.408	3	↓ MOL2 SDF SMILES Flexibase

5562699

Analogs

36618838
36618839
4820028

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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)	2.74	4.6	-16.66	4	7	0	117	405.845	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	4.84	-64.75	5	7	1	118	406.853	3	↓ MOL2 SDF SMILES Flexibase

5562706

Analogs

622800
622806

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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)	2.11	3.99	-15.34	4	7	0	117	371.4	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	3.38	-15.05	4	7	0	117	371.4	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	4.21	-62.96	5	7	1	118	372.408	3	↓ MOL2 SDF SMILES Flexibase

13403890

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)	2.58	3.45	-13.16	3	9	0	125	434.452	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	3.88	-60.49	4	9	1	126	435.46	6	↓ MOL2 SDF SMILES Flexibase

13403895

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)	2.58	3.6	-13.38	3	9	0	125	434.452	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	4.02	-60.24	4	9	1	126	435.46	6	↓ MOL2 SDF SMILES Flexibase

1132357

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)	3.81	4.86	-11.69	3	7	0	106	442.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	5.23	-61.47	4	7	1	108	443.405	5	↓ MOL2 SDF SMILES Flexibase

1132359

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)	3.81	4.86	-11.65	3	7	0	106	442.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	5.27	-61.23	4	7	1	108	443.405	5	↓ MOL2 SDF SMILES Flexibase

2798925

Analogs

684786
684785

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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)	3.21	8.58	-13.75	2	8	0	112	430.464	7	↓ MOL2 SDF SMILES Flexibase

2798926

Analogs

684786
684785

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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)	3.21	8.74	-14.17	2	8	0	112	430.464	7	↓ MOL2 SDF SMILES Flexibase

4167159

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)	3.13	2.11	-11.95	4	8	0	126	424.844	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	2.01	-50.77	2	8	-1	125	423.836	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	2.53	-61.63	5	8	1	128	425.852	4	↓ MOL2 SDF SMILES Flexibase

4167161

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)	3.13	2.05	-12.02	4	8	0	126	424.844	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	2.09	-57.76	2	8	-1	125	423.836	4	↓ MOL2 SDF SMILES Flexibase

4167646

Analogs

4167648
5818613
5818620
377756
377757

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	3.74	6.12	-8.29	3	5	0	88	342.402	2	↓ MOL2 SDF SMILES Flexibase

4167648

Analogs

5818613
5818620
377756
377757

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Popular Name:

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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)	3.74	6.12	-8.3	3	5	0	88	342.402	2	↓ MOL2 SDF SMILES Flexibase

4167654

Analogs

4167655

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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)	3.76	5.08	-9.33	3	6	0	97	423.27	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	5.34	-58.48	4	6	1	99	424.278	3	↓ MOL2 SDF SMILES Flexibase

4167655

Analogs

4167654

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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)	3.76	5.01	-9.06	3	6	0	97	423.27	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	5.29	-59.61	4	6	1	99	424.278	3	↓ MOL2 SDF SMILES Flexibase

4167678

Analogs

4167680

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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)	3.85	5.46	-10.09	3	6	0	97	412.371	4	↓ MOL2 SDF SMILES Flexibase

4167680

Analogs

4167678

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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)	3.85	5.38	-9.78	3	6	0	97	412.371	4	↓ MOL2 SDF SMILES Flexibase

4168144

Analogs

4168147

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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)	3.27	4.28	-12.09	3	8	0	115	456.861	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	4.52	-57.75	4	8	1	117	457.869	5	↓ MOL2 SDF SMILES Flexibase

4168147

Analogs

4168144

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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)	3.27	4.33	-12.13	3	8	0	115	456.861	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	4.18	-58.04	4	8	1	117	457.869	5	↓ MOL2 SDF SMILES Flexibase

4168160

Analogs

4168161
9010531
9010532

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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)	2.57	3.01	-13.16	3	10	0	134	464.478	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	2.75	-51.58	4	10	1	136	465.486	7	↓ MOL2 SDF SMILES Flexibase

4168161

Analogs

9010531
9010532
4168160

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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)	2.57	2.98	-13.36	3	10	0	134	464.478	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	2.78	-51.53	4	10	1	136	465.486	7	↓ MOL2 SDF SMILES Flexibase

4168823

Analogs

4168824

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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)	3.03	5.28	-12.1	3	7	0	106	406.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	5.58	-61.84	4	7	1	108	407.425	5	↓ MOL2 SDF SMILES Flexibase

4168824

Analogs

4168823

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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)	3.03	5.12	-11.82	3	7	0	106	406.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	5.59	-61.84	4	7	1	108	407.425	5	↓ MOL2 SDF SMILES Flexibase

4168850

Analogs

4168852
4631700
4631701
5189183
5189201

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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)	3.84	5.5	-9.52	3	7	0	106	402.454	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	5.3	-46.17	4	7	1	108	403.462	6	↓ MOL2 SDF SMILES Flexibase

4168852

Analogs

4631700
4631701
5189183
5189201
8854879

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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)	3.84	5.48	-9.62	3	7	0	106	402.454	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	5.59	-56.61	4	7	1	108	403.462	6	↓ MOL2 SDF SMILES Flexibase

4171024

Analogs

4171025

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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)	4.34	5.98	-8.3	3	5	0	88	401.228	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	6.28	-59.95	4	5	1	89	402.236	2	↓ MOL2 SDF SMILES Flexibase

4171025

Analogs

4171024

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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)	4.34	5.73	-8.18	3	5	0	88	401.228	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	6.12	-60.43	4	5	1	89	402.236	2	↓ MOL2 SDF SMILES Flexibase

4889291

Analogs

4889292
5163482
5163484

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Popular Name: methyl methyl

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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)	3.12	5.09	-12.98	3	8	0	123	402.41	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.12	4.41	-12.52	3	8	0	123	402.41	5	↓ MOL2 SDF SMILES Flexibase

4889292

Analogs

5163482
5163484
4889291

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Popular Name: methyl methyl

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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)	3.12	5.03	-12.59	3	8	0	123	402.41	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.12	4.43	-12.39	3	8	0	123	402.41	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	5.31	-65.35	4	8	1	125	403.418	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1880
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 = 1880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1880&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": "1880"        

    });
</script>

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