ZINC 12

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)	1.92	2.69	-12.35	3	9	0	119	439.516	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	4.97	-40.31	4	9	1	120	440.524	8	↓ MOL2 SDF SMILES Flexibase

20000429

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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)	1.92	2.59	-12.05	3	9	0	119	439.516	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	4.87	-40.57	4	9	1	120	440.524	8	↓ MOL2 SDF SMILES Flexibase

22683655

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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)	2.40	5.81	-37.46	4	6	1	92	364.473	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.25	-94.88	5	6	2	94	365.481	3	↓ MOL2 SDF SMILES Flexibase

2785405

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2785406

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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)	4.61	7.47	-10.3	3	6	0	97	465.351	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.61	7.75	-48.63	4	6	1	99	466.359	4	↓ MOL2 SDF SMILES Flexibase

2785406

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2785405

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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)	4.61	7.41	-10.36	3	6	0	97	465.351	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.61	7.75	-48.53	4	6	1	99	466.359	4	↓ MOL2 SDF SMILES Flexibase

4167052

Analogs

4167061
8569226
8569240

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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)	2.70	3.5	-10.93	3	7	0	106	394.456	5	↓ MOL2 SDF SMILES Flexibase

4167061

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8569226
8569240
4167052

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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)	2.70	3.88	-11.52	3	7	0	106	394.456	5	↓ MOL2 SDF SMILES Flexibase

4167477

Analogs

4167480
9192136
9192137
9860941
9860942

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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)	2.56	2.91	-13.17	3	9	0	125	434.452	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.56	3.57	-14.21	3	9	0	125	434.452	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	3.86	-67.27	4	9	1	126	435.46	6	↓ MOL2 SDF SMILES Flexibase

4167480

Analogs

9192136
9192137
9860941
9860942
9860945

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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)	2.56	2.9	-14.68	3	9	0	125	434.452	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.56	3.52	-16.17	3	9	0	125	434.452	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	3.82	-68.04	4	9	1	126	435.46	6	↓ MOL2 SDF SMILES Flexibase

4167510

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4167512

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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)	3.04	3.93	-10.92	3	6	0	97	362.364	3	↓ MOL2 SDF SMILES Flexibase

4167512

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4167510

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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)	3.04	3.46	-10.5	3	6	0	97	362.364	3	↓ MOL2 SDF SMILES Flexibase

4167691

Analogs

4167692
5095060
5095061
5409098
5409099

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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)	3.08	4.37	-11.07	3	7	0	106	388.427	5	↓ MOL2 SDF SMILES Flexibase

4167692

Analogs

5095060
5095061
5409098
5409099
4167691

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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)	3.08	4.29	-11.15	3	7	0	106	388.427	5	↓ MOL2 SDF SMILES Flexibase

4167788

Analogs

4167789
6382133

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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)	2.24	2.11	-10.1	3	7	0	106	340.383	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.24	2.83	-9.26	3	7	0	106	340.383	5	↓ MOL2 SDF SMILES Flexibase

4167789

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6382133
4167788

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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)	2.24	2.2	-10.06	3	7	0	106	340.383	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.24	2.9	-9.24	3	7	0	106	340.383	5	↓ MOL2 SDF SMILES Flexibase

4167831

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4167833

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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)	3.58	3.15	-10.51	3	8	0	115	467.279	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	4.11	-59.05	4	8	1	117	468.287	3	↓ MOL2 SDF SMILES Flexibase

4167833

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4167831

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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)	3.58	3.19	-10.53	3	8	0	115	467.279	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	4.1	-59.07	4	8	1	117	468.287	3	↓ MOL2 SDF SMILES Flexibase

4167843

Analogs

4167844

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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)	3.47	3.38	-10.19	3	6	0	97	429.299	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	4.32	-56.82	4	6	1	99	430.307	3	↓ MOL2 SDF SMILES Flexibase

4167844

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4167843

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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)	3.47	3.72	-10.1	3	6	0	97	429.299	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	4.67	-61.3	4	6	1	99	430.307	3	↓ MOL2 SDF SMILES Flexibase

4168086

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4168087

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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)	2.21	1.65	-9.67	3	7	0	106	340.383	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	2.51	-57.79	4	7	1	108	341.391	5	↓ MOL2 SDF SMILES Flexibase

4168087

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4168086

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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)	2.21	1.65	-9.74	3	7	0	106	340.383	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	2.51	-56.96	4	7	1	108	341.391	5	↓ MOL2 SDF SMILES Flexibase

4168439

Analogs

4168441
5053251
5053253
5633480
5633514

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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)	1.65	1.42	-13.11	3	8	0	115	356.382	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.65	2.05	-12.51	3	8	0	115	356.382	5	↓ MOL2 SDF SMILES Flexibase

4168441

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5053251
5053253
5633480
5633514
4168439

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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)	1.65	1.26	-13.73	3	8	0	115	356.382	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.65	2.15	-12.78	3	8	0	115	356.382	5	↓ MOL2 SDF SMILES Flexibase

4169948

Analogs

4169949
6420118
6420119

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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)	3.08	3.29	-9.54	3	6	0	97	346.337	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	2.74	-10.26	3	6	0	97	346.337	5	↓ MOL2 SDF SMILES Flexibase

4169949

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6420118
6420119
4169948

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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)	3.08	3.46	-9.77	3	6	0	97	346.337	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	2.5	-10.31	3	6	0	97	346.337	5	↓ MOL2 SDF SMILES Flexibase

67629443

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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)	1.65	0.59	-9.24	3	6	0	97	318.283	3	↓ MOL2 SDF SMILES Flexibase

67629446

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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)	1.65	0.6	-9.2	3	6	0	97	318.283	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3694
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 = 3694 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3694&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": "3694"        

    });
</script>

ZINC 12

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