ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

70093958

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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)	2.48	5.17	-20.15	0	5	0	61	347.168	3	↓ MOL2 SDF SMILES Flexibase

70093959

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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	5.17	-16.87	0	5	0	61	347.168	3	↓ MOL2 SDF SMILES Flexibase

70093960

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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)	1.72	4.55	-18.18	0	5	0	61	268.272	3	↓ MOL2 SDF SMILES Flexibase

70093961

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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)	2.38	5.06	-17.06	0	5	0	61	302.717	3	↓ MOL2 SDF SMILES Flexibase

70093962

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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)	2.15	5.27	-10.22	0	5	0	61	282.299	3	↓ MOL2 SDF SMILES Flexibase

70093963

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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)	1.86	4.62	-14.4	0	5	0	61	286.262	3	↓ MOL2 SDF SMILES Flexibase

70093964

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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)	0.89	4.62	-17.7	0	5	0	61	286.262	3	↓ MOL2 SDF SMILES Flexibase

70093965

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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	5.18	-13.82	0	5	0	61	347.168	3	↓ MOL2 SDF SMILES Flexibase

70093966

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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)	2.12	5.63	-10.35	0	5	0	61	282.299	3	↓ MOL2 SDF SMILES Flexibase

70093967

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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)	2.38	5.06	-14.12	0	5	0	61	302.717	3	↓ MOL2 SDF SMILES Flexibase

70093968

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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)	2.48	5.51	-9.48	0	5	0	61	347.168	3	↓ MOL2 SDF SMILES Flexibase

70093969

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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)	2.35	5.32	-9.65	0	5	0	61	302.717	3	↓ MOL2 SDF SMILES Flexibase

70093970

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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)	2.35	5.06	-20.37	0	5	0	61	302.717	3	↓ MOL2 SDF SMILES Flexibase

42074799

Analogs

6661315
6672776
6661527
2706831

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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)	2.12	7.76	-9.38	0	4	0	52	266.3	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	7.46	-37.07	1	4	1	53	267.308	2	↓ MOL2 SDF SMILES Flexibase

42076609

Analogs

6661315
6672776
6661527
5031942

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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)	2.12	7.67	-9.68	0	4	0	52	266.3	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	7.36	-37.03	1	4	1	53	267.308	2	↓ MOL2 SDF SMILES Flexibase

42076989

Analogs

45349143
45349602

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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)	1.36	5.42	-10.06	0	5	0	61	268.272	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	5.8	-37.53	1	5	1	62	269.28	3	↓ MOL2 SDF SMILES Flexibase

42077452

Analogs

6673216

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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)	1.98	6.59	-13.08	0	4	0	52	272.691	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	7.05	-40.1	1	4	1	53	273.699	2	↓ MOL2 SDF SMILES Flexibase

42079282

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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)	1.23	6.95	-6.61	0	4	0	52	335.132	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	7.12	-33.26	1	4	1	53	336.14	2	↓ MOL2 SDF SMILES Flexibase

42100516

Analogs

14201148
14134811
28711806

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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)	2.08	6.89	-9.29	0	4	0	52	317.142	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.06	-33.02	1	4	1	53	318.15	2	↓ MOL2 SDF SMILES Flexibase

42101265

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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)	2.12	7.41	-9.8	0	4	0	52	266.3	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	7.79	-39.23	1	4	1	53	267.308	2	↓ MOL2 SDF SMILES Flexibase

42102805

Analogs

6673696
6719040
5427425
6719252
40891948

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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)	1.36	5.41	-10.49	0	5	0	61	268.272	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	5.78	-42.83	1	5	1	62	269.28	3	↓ MOL2 SDF SMILES Flexibase

42105425

Analogs

6661527
6661315
6672776
12881145

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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	7.54	-9.56	0	4	0	52	266.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	7.91	-40.21	1	4	1	53	267.308	3	↓ MOL2 SDF SMILES Flexibase

42108320

Analogs

6661527
6661315
6672776

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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)	2.12	7.76	-9.88	0	4	0	52	266.3	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	7.47	-36.81	1	4	1	53	267.308	2	↓ MOL2 SDF SMILES Flexibase

42111542

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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)	1.95	6.73	-9.48	0	4	0	52	272.691	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	6.95	-33.61	1	4	1	53	273.699	2	↓ MOL2 SDF SMILES Flexibase

42114295

Analogs

40395565
40874733

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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)	0.58	6	-10.71	0	4	0	52	274.226	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	6.66	-35.53	1	4	1	53	275.234	2	↓ MOL2 SDF SMILES Flexibase

42116724

Analogs

40874731
40430392

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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)	1.84	6.8	-9.26	0	4	0	52	270.263	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	7.01	-32.96	1	4	1	53	271.271	2	↓ MOL2 SDF SMILES Flexibase

42118092

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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)	2.48	7.5	-8.04	0	4	0	52	331.169	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	7.62	-64.4	1	4	0	53	332.177	2	↓ MOL2 SDF SMILES Flexibase

42119018

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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)	2.07	6.44	-13.68	0	4	0	52	290.681	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	7.1	-37.76	1	4	1	53	291.689	2	↓ MOL2 SDF SMILES Flexibase

42134946

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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)	1.55	6.21	-14.93	0	4	0	52	274.226	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	6.68	-45.43	1	4	1	53	275.234	2	↓ MOL2 SDF SMILES Flexibase

42135464

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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)	2.20	6.73	-12.35	0	4	0	52	335.132	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	7.2	-43.09	1	4	1	53	336.14	2	↓ MOL2 SDF SMILES Flexibase

42136235

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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)	1.95	6.58	-18.93	0	4	0	52	272.691	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	7.05	-48.25	1	4	1	53	273.699	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 521052
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 = 521052 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521052&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": "521052"        

    });
</script>

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