ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

38730222

Analogs

38730226

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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	8.35	-10.91	0	6	0	73	364.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.83	-39.24	1	6	1	74	365.409	5	↓ MOL2 SDF SMILES Flexibase

38730226

Analogs

38730222

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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	8.22	-13.6	0	6	0	73	364.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.66	-45.68	1	6	1	74	365.409	5	↓ MOL2 SDF SMILES Flexibase

38730323

Analogs

38730328

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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)	3.61	10.57	-10.69	0	5	0	63	362.429	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	11.05	-41.64	1	5	1	65	363.437	4	↓ MOL2 SDF SMILES Flexibase

38730328

Analogs

38730323

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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)	3.61	9.9	-10.62	0	5	0	63	362.429	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	10.5	-42.15	1	5	1	65	363.437	4	↓ MOL2 SDF SMILES Flexibase

38730468

Analogs

38730471

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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	5.97	-11.78	1	6	0	84	350.374	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	6.41	-39.51	2	6	1	85	351.382	4	↓ MOL2 SDF SMILES Flexibase

38730471

Analogs

38730468

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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	5.82	-14.65	1	6	0	84	350.374	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	6.26	-46.47	2	6	1	85	351.382	4	↓ MOL2 SDF SMILES Flexibase

38733735

Analogs

38733736
38733741
38733742
38733809
38733812

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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)	3.54	12.67	-43.71	1	6	1	68	420.533	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	13.13	-94.58	2	6	2	69	421.541	8	↓ MOL2 SDF SMILES Flexibase

38733736

Analogs

38733741
38733742
38733809
38733812
12970957

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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)	3.54	12.14	-39.23	1	6	1	68	420.533	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	12.71	-100.82	2	6	2	69	421.541	8	↓ MOL2 SDF SMILES Flexibase

38733741

Analogs

38733742
38733809
38733812
12970957
12970963

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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)	2.79	11.31	-45.12	1	6	1	68	392.479	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	11.78	-94.99	2	6	2	69	393.487	6	↓ MOL2 SDF SMILES Flexibase

38733742

Analogs

38733809
38733812
12970957
12970963
38733735

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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)	2.79	10.78	-41.03	1	6	1	68	392.479	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	11.37	-101.26	2	6	2	69	393.487	6	↓ MOL2 SDF SMILES Flexibase

38733788

Analogs

38733790
40561910
40561912
38730018
38730019

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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)	2.49	8.26	-11.43	0	5	0	63	320.348	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	8.73	-41.1	1	5	1	65	321.356	2	↓ MOL2 SDF SMILES Flexibase

38733790

Analogs

40561910
40561912
38730018
38730019
38733788

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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)	2.49	8.26	-11.21	0	5	0	63	320.348	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	8.71	-41.52	1	5	1	65	321.356	2	↓ MOL2 SDF SMILES Flexibase

38733809

Analogs

38733812
38733735
38733736
38733741
38733742

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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)	3.37	9.97	-10.77	0	5	0	63	348.402	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	10.42	-42.25	1	5	1	65	349.41	4	↓ MOL2 SDF SMILES Flexibase

38733812

Analogs

38733809
38733735
38733736
38733741
38733742

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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)	3.37	9.47	-11.4	0	5	0	63	348.402	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	10.04	-41.91	1	5	1	65	349.41	4	↓ MOL2 SDF SMILES Flexibase

38733826

Analogs

38733829

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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	9.79	-10.86	0	5	0	63	346.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	10.24	-41.67	1	5	1	65	347.394	4	↓ MOL2 SDF SMILES Flexibase

38733829

Analogs

38733826

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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	9.38	-10.97	0	5	0	63	346.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	9.91	-41.42	1	5	1	65	347.394	4	↓ MOL2 SDF SMILES Flexibase

38733844

Analogs

38733846

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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)	3.93	10.75	-10.76	0	5	0	63	362.429	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	11.2	-42.62	1	5	1	65	363.437	5	↓ MOL2 SDF SMILES Flexibase

38733846

Analogs

38733844

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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)	3.93	10.24	-11.4	0	5	0	63	362.429	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	10.82	-42.31	1	5	1	65	363.437	5	↓ MOL2 SDF SMILES Flexibase

38733856

Analogs

38733858
38733867
38733869

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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	9.06	-12.17	0	6	0	73	378.428	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	9.52	-43.83	1	6	1	74	379.436	6	↓ MOL2 SDF SMILES Flexibase

38733858

Analogs

38733867
38733869
38733856

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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	8.53	-13.28	0	6	0	73	378.428	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	9.11	-42.98	1	6	1	74	379.436	6	↓ MOL2 SDF SMILES Flexibase

38733867

Analogs

38733869
38733856
38733858

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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)	3.12	10.03	-12.12	0	6	0	73	392.455	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	10.49	-43.8	1	6	1	74	393.463	7	↓ MOL2 SDF SMILES Flexibase

38733869

Analogs

38733856
38733858
38733867

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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)	3.12	9.5	-13.27	0	6	0	73	392.455	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	10.07	-42.81	1	6	1	74	393.463	7	↓ MOL2 SDF SMILES Flexibase

38733879

Analogs

38733881

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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)	2.13	6.66	-13.1	1	6	0	84	364.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	7.12	-44.65	2	6	1	85	365.409	5	↓ MOL2 SDF SMILES Flexibase

38733881

Analogs

38733879

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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)	2.13	6.13	-14.41	1	6	0	84	364.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	6.7	-43.69	2	6	1	85	365.409	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 597667
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 = 597667 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=597667&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": "597667"        

    });
</script>

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