ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37079574

Analogs

28316799
28316805

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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)	2.69	7.48	-129.58	4	3	2	41	286.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.08	-33.49	3	3	1	40	285.411	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.42	-48.73	3	3	1	40	285.411	6	↓ MOL2 SDF SMILES Flexibase

37079575

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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)	2.69	7.33	-126.74	4	3	2	41	286.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.89	-32.23	3	3	1	40	285.411	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.43	-46.49	3	3	1	40	285.411	6	↓ MOL2 SDF SMILES Flexibase

37079578

Analogs

49333254
49333257
22145392

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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)	2.65	8.19	-125.65	4	2	2	32	256.393	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	6.14	-46.06	3	2	1	31	255.385	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.79	-30.64	3	2	1	30	255.385	5	↓ MOL2 SDF SMILES Flexibase

37079579

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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)	2.65	8.04	-123.11	4	2	2	32	256.393	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	6.14	-43.53	3	2	1	31	255.385	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.58	-28.52	3	2	1	30	255.385	5	↓ MOL2 SDF SMILES Flexibase

37080660

Analogs

28316799
28316805

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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)	2.31	7.28	-122.29	4	3	2	41	272.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	5.4	-47.89	3	3	1	40	271.384	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	7.74	-33.59	3	3	1	40	271.384	5	↓ MOL2 SDF SMILES Flexibase

37080661

Analogs

28316799
28316805

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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)	2.31	6.97	-131.62	4	3	2	41	272.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	5.24	-49.59	3	3	1	40	271.384	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	6.61	-34.53	3	3	1	40	271.384	5	↓ MOL2 SDF SMILES Flexibase

37080664

Analogs

49333254
49333257
22145392

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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)	2.28	7.99	-117.76	4	2	2	32	242.366	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.11	-44.18	3	2	1	31	241.358	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.62	-33.54	3	2	1	30	241.358	4	↓ MOL2 SDF SMILES Flexibase

37080665

Analogs

49333254
49333257
22145392

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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)	2.28	7.68	-128.12	4	2	2	32	242.366	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	5.94	-45.85	3	2	1	31	241.358	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	8.39	-30.84	3	2	1	30	241.358	4	↓ MOL2 SDF SMILES Flexibase

37096886

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)	3.16	8.93	-127.48	4	2	2	32	270.42	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6.88	-46.6	3	2	1	31	269.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	8.53	-30.94	3	2	1	30	269.412	6	↓ MOL2 SDF SMILES Flexibase

37096887

Analogs

49333254
49333257
22145392

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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)	3.16	9.08	-129.09	4	2	2	32	270.42	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	7.27	-46.91	3	2	1	31	269.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	9.7	-29.98	3	2	1	30	269.412	6	↓ MOL2 SDF SMILES Flexibase

37183467

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)	2.92	9.09	-34.06	2	3	0	57	255.317	4	↓ MOL2 SDF SMILES Flexibase

37183468

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)	2.92	9.14	-35.21	2	3	0	57	255.317	4	↓ MOL2 SDF SMILES Flexibase

37183522

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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)	2.95	8.38	-33.82	2	4	0	66	285.343	5	↓ MOL2 SDF SMILES Flexibase

37183524

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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)	2.95	8.44	-34.95	2	4	0	66	285.343	5	↓ MOL2 SDF SMILES Flexibase

37183614

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)	2.47	8.85	-32.65	2	3	0	57	241.29	4	↓ MOL2 SDF SMILES Flexibase

37183615

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)	2.47	8.87	-31.89	2	3	0	57	241.29	4	↓ MOL2 SDF SMILES Flexibase

37183618

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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)	2.51	8.21	-33.91	2	4	0	66	271.316	5	↓ MOL2 SDF SMILES Flexibase

37183619

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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)	2.51	8.09	-32.8	2	4	0	66	271.316	5	↓ MOL2 SDF SMILES Flexibase

49333254

Analogs

37079578
37080664
37080665
37096887

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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	7.24	-34.96	3	3	1	48	269.368	5	↓ MOL2 SDF SMILES Flexibase

49333257

Analogs

37079578
37080664
37080665
37096887

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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	7.16	-39.02	3	3	1	48	269.368	5	↓ MOL2 SDF SMILES Flexibase

37330011

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)	3.05	6.78	-8.35	1	3	0	45	252.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.77	-48.21	2	3	1	50	253.325	4	↓ MOL2 SDF SMILES Flexibase

37330013

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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)	3.05	6.81	-9.29	1	3	0	45	252.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.79	-49.33	2	3	1	50	253.325	4	↓ MOL2 SDF SMILES Flexibase

38124114

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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	6.07	-34.01	3	2	1	37	242.342	4	↓ MOL2 SDF SMILES Flexibase

38124115

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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	6.04	-34.32	3	2	1	37	242.342	4	↓ MOL2 SDF SMILES Flexibase

38124160

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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	5.36	-36.48	3	3	1	46	272.368	5	↓ MOL2 SDF SMILES Flexibase

38124161

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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	5.33	-36.81	3	3	1	46	272.368	5	↓ MOL2 SDF SMILES Flexibase

38124217

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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)	2.60	5.77	-36.05	3	2	1	37	228.315	4	↓ MOL2 SDF SMILES Flexibase

38124218

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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)	2.60	5.74	-36.4	3	2	1	37	228.315	4	↓ MOL2 SDF SMILES Flexibase

38124221

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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)	2.63	5.06	-38.91	3	3	1	46	258.341	5	↓ MOL2 SDF SMILES Flexibase

38124222

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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)	2.63	5.04	-39.33	3	3	1	46	258.341	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 80474
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 = 80474 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=80474&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": "80474"        

    });
</script>

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