ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

38740299

Analogs

38740300

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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)	1.03	7.19	-49.76	1	10	-1	131	412.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	8.67	-20.68	2	10	0	128	413.463	4	↓ MOL2 SDF SMILES Flexibase

38740300

Analogs

38740299

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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)	1.03	7.07	-50.69	1	10	-1	131	412.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	8.54	-20.18	2	10	0	128	413.463	4	↓ MOL2 SDF SMILES Flexibase

38740301

Analogs

38740302

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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)	1.04	7.12	-49.76	1	10	-1	131	412.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	8.6	-20.85	2	10	0	128	413.463	4	↓ MOL2 SDF SMILES Flexibase

38740302

Analogs

38740301

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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)	1.04	7	-50.79	1	10	-1	131	412.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	8.46	-20.38	2	10	0	128	413.463	4	↓ MOL2 SDF SMILES Flexibase

38740383

Analogs

38740384

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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)	2.75	9.08	-49.81	1	10	-1	131	454.536	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	10.55	-19.76	2	10	0	128	455.544	5	↓ MOL2 SDF SMILES Flexibase

38740384

Analogs

38740383

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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)	2.75	8.96	-50.77	1	10	-1	131	454.536	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	10.42	-19.19	2	10	0	128	455.544	5	↓ MOL2 SDF SMILES Flexibase

38740385

Analogs

38740386

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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)	2.76	9.01	-49.8	1	10	-1	131	454.536	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	10.48	-19.91	2	10	0	128	455.544	5	↓ MOL2 SDF SMILES Flexibase

38740386

Analogs

38740385

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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)	2.76	8.88	-50.77	1	10	-1	131	454.536	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	10.34	-19.4	2	10	0	128	455.544	5	↓ MOL2 SDF SMILES Flexibase

38740567

Analogs

38740568
38740709
38740711

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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)	1.41	7.81	-50.42	1	10	-1	131	426.482	4	↓ MOL2 SDF SMILES Flexibase

38740568

Analogs

38740709
38740711
38740567

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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)	1.41	7.68	-51.37	1	10	-1	131	426.482	4	↓ MOL2 SDF SMILES Flexibase

38740569

Analogs

38740570
38740713
38740715

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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)	1.42	7.74	-50.44	1	10	-1	131	426.482	4	↓ MOL2 SDF SMILES Flexibase

38740570

Analogs

38740713
38740715
38740569

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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)	1.42	7.6	-51.54	1	10	-1	131	426.482	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	9.06	-20.48	2	10	0	128	427.49	4	↓ MOL2 SDF SMILES Flexibase

38740615

Analogs

38740616

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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	9.68	-50.49	1	10	-1	131	468.563	5	↓ MOL2 SDF SMILES Flexibase

38740616

Analogs

38740615

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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	9.57	-51.53	1	10	-1	131	468.563	5	↓ MOL2 SDF SMILES Flexibase

38740618

Analogs

38740620

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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)	3.14	9.62	-50.46	1	10	-1	131	468.563	5	↓ MOL2 SDF SMILES Flexibase

38740620

Analogs

38740618

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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)	3.14	9.5	-51.67	1	10	-1	131	468.563	5	↓ MOL2 SDF SMILES Flexibase

38740709

Analogs

38740711
38740567
38740568

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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)	1.87	8.56	-50.88	1	10	-1	131	440.509	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	9.96	-21.04	2	10	0	128	441.517	5	↓ MOL2 SDF SMILES Flexibase

38740711

Analogs

38740567
38740568
38740709

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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)	1.87	8.43	-51.86	1	10	-1	131	440.509	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	9.83	-20.64	2	10	0	128	441.517	5	↓ MOL2 SDF SMILES Flexibase

38740713

Analogs

38740715
38740569
38740570

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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)	1.88	8.49	-50.89	1	10	-1	131	440.509	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	9.89	-21.22	2	10	0	128	441.517	5	↓ MOL2 SDF SMILES Flexibase

38740715

Analogs

38740569
38740570
38740713

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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)	1.88	8.35	-51.96	1	10	-1	131	440.509	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	9.75	-20.73	2	10	0	128	441.517	5	↓ MOL2 SDF SMILES Flexibase

38740754

Analogs

38740755
38741203
38741205

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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)	1.60	7.98	-49.7	1	10	-1	131	426.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	9.41	-19.72	2	10	0	128	427.49	5	↓ MOL2 SDF SMILES Flexibase

38740755

Analogs

38741203
38741205
38740754

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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)	1.60	7.85	-50.61	1	10	-1	131	426.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	9.28	-19.17	2	10	0	128	427.49	5	↓ MOL2 SDF SMILES Flexibase

38741149

Analogs

38741150
38741207
38741210

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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)	1.61	7.91	-49.71	1	10	-1	131	426.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	9.34	-19.91	2	10	0	128	427.49	5	↓ MOL2 SDF SMILES Flexibase

38741150

Analogs

38741207
38741210
38741149

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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)	1.61	7.78	-50.69	1	10	-1	131	426.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	9.2	-19.27	2	10	0	128	427.49	5	↓ MOL2 SDF SMILES Flexibase

38741203

Analogs

38741205
38740754
38740755

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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)	2.10	8.77	-49.64	1	10	-1	131	440.509	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	10.18	-19.35	2	10	0	128	441.517	6	↓ MOL2 SDF SMILES Flexibase

38741205

Analogs

38740754
38740755
38741203

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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)	2.10	8.63	-50.54	1	10	-1	131	440.509	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	10.05	-18.76	2	10	0	128	441.517	6	↓ MOL2 SDF SMILES Flexibase

38741207

Analogs

38741210
38741149
38741150

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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	8.7	-49.67	1	10	-1	131	440.509	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	10.11	-19.5	2	10	0	128	441.517	6	↓ MOL2 SDF SMILES Flexibase

38741210

Analogs

38741149
38741150
38741207

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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	8.56	-50.52	1	10	-1	131	440.509	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	9.97	-18.91	2	10	0	128	441.517	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 601389
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 = 601389 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=601389&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": "601389"        

    });
</script>

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