ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37075047

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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)	4.54	11.25	-36.13	2	1	1	17	286.464	5	↓ MOL2 SDF SMILES Flexibase

37075048

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21017090

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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)	4.54	11.31	-36.07	2	1	1	17	286.464	5	↓ MOL2 SDF SMILES Flexibase

37075049

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21017090

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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)	4.54	11.28	-35.8	2	1	1	17	286.464	5	↓ MOL2 SDF SMILES Flexibase

37075050

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21017090

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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)	4.54	11.53	-36.08	2	1	1	17	286.464	5	↓ MOL2 SDF SMILES Flexibase

59514617

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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)	3.59	8.33	-42.4	2	2	1	26	274.409	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	7.26	-4.16	1	2	0	21	273.401	6	↓ MOL2 SDF SMILES Flexibase

59514620

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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)	3.59	8.38	-42.39	2	2	1	26	274.409	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	7.82	-3.65	1	2	0	21	273.401	6	↓ MOL2 SDF SMILES Flexibase

61361521

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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)	4.54	10.35	-36.53	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	9.64	-2.82	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

61361522

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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)	4.54	10.52	-36.4	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	9.68	-2.4	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

61361523

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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)	4.54	10.3	-36.6	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	9.41	-1.98	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

61361524

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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)	4.54	10.5	-36.31	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	9.41	-1.94	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

61361549

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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)	4.15	8.97	-38.91	2	2	1	26	288.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	8.01	-3.28	1	2	0	21	287.428	6	↓ MOL2 SDF SMILES Flexibase

61361550

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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)	4.15	8.92	-39.43	2	2	1	26	288.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	8.09	-3.66	1	2	0	21	287.428	6	↓ MOL2 SDF SMILES Flexibase

61361551

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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)	4.15	9.14	-39.24	2	2	1	26	288.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	8.27	-3.75	1	2	0	21	287.428	6	↓ MOL2 SDF SMILES Flexibase

61361552

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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)	4.15	9.13	-38.86	2	2	1	26	288.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	8.09	-4.52	1	2	0	21	287.428	6	↓ MOL2 SDF SMILES Flexibase

61361553

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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)	4.77	10.18	-40.42	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	9.23	-1.97	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

61361554

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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)	4.77	10.37	-40.7	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	9.53	-2.53	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

61361555

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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)	4.77	10.37	-40.76	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	9.5	-2.42	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

61361556

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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)	4.77	10.36	-40.3	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	9.32	-3.24	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

61361663

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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)	4.26	9.73	-41.39	2	1	1	17	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	8.78	-2.57	1	1	0	12	275.392	5	↓ MOL2 SDF SMILES Flexibase

61361664

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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)	4.26	9.9	-41.69	2	1	1	17	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	9.07	-3.16	1	1	0	12	275.392	5	↓ MOL2 SDF SMILES Flexibase

61361665

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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)	4.26	9.9	-41.72	2	1	1	17	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	9.04	-3.06	1	1	0	12	275.392	5	↓ MOL2 SDF SMILES Flexibase

61361666

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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)	4.26	9.9	-41.3	2	1	1	17	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	8.86	-3.96	1	1	0	12	275.392	5	↓ MOL2 SDF SMILES Flexibase

37315014

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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)	4.99	11.99	-36.09	2	1	1	17	300.491	5	↓ MOL2 SDF SMILES Flexibase

37315015

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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)	4.99	12.2	-36.12	2	1	1	17	300.491	5	↓ MOL2 SDF SMILES Flexibase

37315016

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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)	4.99	12.15	-36.02	2	1	1	17	300.491	5	↓ MOL2 SDF SMILES Flexibase

37315017

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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)	4.99	11.95	-35.85	2	1	1	17	300.491	5	↓ MOL2 SDF SMILES Flexibase

37315058

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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)	5.22	12	-40.29	2	1	1	17	320.909	5	↓ MOL2 SDF SMILES Flexibase

37315059

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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)	5.22	11.83	-40.44	2	1	1	17	320.909	5	↓ MOL2 SDF SMILES Flexibase

37315060

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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)	5.22	11.8	-39.72	2	1	1	17	320.909	5	↓ MOL2 SDF SMILES Flexibase

37315061

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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)	5.22	12.05	-40.51	2	1	1	17	320.909	5	↓ MOL2 SDF SMILES Flexibase

37315116

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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)	4.70	11.54	-41.28	2	1	1	17	304.454	5	↓ MOL2 SDF SMILES Flexibase

37315117

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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)	4.70	11.38	-41.41	2	1	1	17	304.454	5	↓ MOL2 SDF SMILES Flexibase

37315118

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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)	4.70	11.35	-40.71	2	1	1	17	304.454	5	↓ MOL2 SDF SMILES Flexibase

37315119

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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)	4.70	11.58	-41.5	2	1	1	17	304.454	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 135374
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 = 135374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=135374&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": "135374"        

    });
</script>

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