ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37079732

Analogs

19487963

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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)	2.37	5.95	-109.81	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.5	-37.72	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37079821

Analogs

39706238
39706239
39706244
39706245
39706303

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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)	1.85	5.58	-108.32	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.63	-38.65	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	5.64	-28.99	3	2	1	30	197.346	3	↓ MOL2 SDF SMILES Flexibase

37079822

Analogs

39706238
39706239
39706244
39706245
39706303

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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)	1.85	5.88	-112.5	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.92	-36.69	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	5.54	-25.83	3	2	1	30	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080822

Analogs

19487963

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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)	1.99	5.44	-110.71	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	3.59	-37.34	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080919

Analogs

39706238
39706239
39706244
39706245
39706303

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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)	1.48	4.97	-109.08	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.33	-30.14	3	2	1	30	183.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	3.21	-38.86	3	2	1	31	183.319	2	↓ MOL2 SDF SMILES Flexibase

37080920

Analogs

39706238
39706239
39706244
39706245
39706303

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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)	1.48	5.27	-109.51	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	4.98	-26.88	3	2	1	30	183.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	3.74	-36.61	3	2	1	31	183.319	2	↓ MOL2 SDF SMILES Flexibase

37097024

Analogs

19487963

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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)	2.87	6.59	-114.29	4	2	2	32	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	4.95	-39.6	3	2	1	31	225.4	5	↓ MOL2 SDF SMILES Flexibase

37097131

Analogs

39706238
39706239
39706244
39706245
39706303

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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)	2.36	6.19	-115.03	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	6.66	-28.94	3	2	1	30	211.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4	-39.16	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37097132

Analogs

39706238
39706239
39706244
39706245
39706303

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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)	2.36	6.66	-109.35	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	6.33	-26.39	3	2	1	30	211.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	5.01	-34.71	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

54822663

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)	2.52	6.03	-37.96	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.13	-4.79	1	2	0	36	178.279	2	↓ MOL2 SDF SMILES Flexibase

54822664

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)	2.52	6.14	-34.63	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.41	-5.7	1	2	0	36	178.279	2	↓ MOL2 SDF SMILES Flexibase

54822665

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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)	2.52	6.12	-34.63	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4.8	-5.5	1	2	0	36	178.279	2	↓ MOL2 SDF SMILES Flexibase

54822666

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)	2.52	6	-38.69	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.11	-5.95	1	2	0	36	178.279	2	↓ MOL2 SDF SMILES Flexibase

54828374

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)	3.09	7.44	-38.32	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase

54828376

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)	3.09	7.46	-38.06	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase

54828378

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)	3.09	7.58	-34.43	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase

54828381

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)	3.09	7.6	-34.94	2	2	1	40	207.341	2	↓ MOL2 SDF SMILES Flexibase

54829645

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)	3.13	6.93	-38.39	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.96	-5.83	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54829648

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)	3.13	6.7	-38.69	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.78	-5.84	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54829651

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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	6.72	-38.42	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.79	-5.89	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54829654

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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	6.95	-37.75	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	6.05	-5.66	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

37183407

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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)	0.21	6.5	-30.8	2	3	0	57	197.278	3	↓ MOL2 SDF SMILES Flexibase

38124052

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)	2.31	3.32	-30.14	3	2	1	37	184.303	3	↓ MOL2 SDF SMILES Flexibase

42478762

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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)	1.16	1.92	-107.7	5	3	2	52	228.38	5	↓ MOL2 SDF SMILES Flexibase

42478764

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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)	1.16	1.88	-108.82	5	3	2	52	228.38	5	↓ MOL2 SDF SMILES Flexibase

42478766

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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)	1.16	2.84	-101.95	5	3	2	52	228.38	5	↓ MOL2 SDF SMILES Flexibase

42478768

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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)	1.16	2.62	-102.58	5	3	2	52	228.38	5	↓ MOL2 SDF SMILES Flexibase

42479279

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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)	2.14	4.66	-38.77	2	3	1	48	223.34	4	↓ MOL2 SDF SMILES Flexibase

42479281

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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)	2.14	4.42	-30.33	2	3	1	48	223.34	4	↓ MOL2 SDF SMILES Flexibase

42479283

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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)	2.14	4.85	-34.32	2	3	1	48	223.34	4	↓ MOL2 SDF SMILES Flexibase

42479285

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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)	2.14	5.18	-31.64	2	3	1	48	223.34	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137914
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 = 137914 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137914&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": "137914"        

    });
</script>

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