ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

61367046

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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)	2.62	6.21	-7.02	1	2	0	25	261.39	2	↓ MOL2 SDF SMILES Flexibase

61367051

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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)	2.62	6.48	-7.31	1	2	0	25	261.39	2	↓ MOL2 SDF SMILES Flexibase

61367056

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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)	2.62	6.49	-7.03	1	2	0	25	261.39	2	↓ MOL2 SDF SMILES Flexibase

61367058

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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)	2.62	6.52	-7.4	1	2	0	25	261.39	2	↓ MOL2 SDF SMILES Flexibase

61367060

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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)	3.51	7.14	-5.01	1	2	0	25	289.444	2	↓ MOL2 SDF SMILES Flexibase

61367064

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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)	3.51	7.41	-5.42	1	2	0	25	289.444	2	↓ MOL2 SDF SMILES Flexibase

61367067

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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)	3.51	7.37	-5.29	1	2	0	25	289.444	2	↓ MOL2 SDF SMILES Flexibase

61367068

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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)	3.51	7.45	-5.48	1	2	0	25	289.444	2	↓ MOL2 SDF SMILES Flexibase

61367070

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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)	2.40	6.22	-7.08	1	2	0	25	247.363	2	↓ MOL2 SDF SMILES Flexibase

61367073

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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)	2.40	6.22	-7.25	1	2	0	25	247.363	2	↓ MOL2 SDF SMILES Flexibase

61367076

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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)	2.40	6.21	-7.25	1	2	0	25	247.363	2	↓ MOL2 SDF SMILES Flexibase

61367079

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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)	2.40	6.21	-7.09	1	2	0	25	247.363	2	↓ MOL2 SDF SMILES Flexibase

61367081

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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)	3.29	7.12	-5.36	1	2	0	25	275.417	2	↓ MOL2 SDF SMILES Flexibase

61367083

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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)	3.29	7.12	-5.48	1	2	0	25	275.417	2	↓ MOL2 SDF SMILES Flexibase

61367085

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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)	3.29	7.12	-5.51	1	2	0	25	275.417	2	↓ MOL2 SDF SMILES Flexibase

61367086

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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)	3.29	7.12	-5.33	1	2	0	25	275.417	2	↓ MOL2 SDF SMILES Flexibase

61367116

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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)	0.93	6.8	-39.22	3	2	1	33	261.414	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	6.5	-4.52	2	2	0	31	260.406	2	↓ MOL2 SDF SMILES Flexibase

61367118

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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)	0.93	7.08	-40.05	3	2	1	33	261.414	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	6.77	-4.88	2	2	0	31	260.406	2	↓ MOL2 SDF SMILES Flexibase

61367119

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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)	0.93	7.08	-40	3	2	1	33	261.414	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	6.75	-4.51	2	2	0	31	260.406	2	↓ MOL2 SDF SMILES Flexibase

61367121

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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)	0.93	7.11	-39.34	3	2	1	33	261.414	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	6.78	-4.6	2	2	0	31	260.406	2	↓ MOL2 SDF SMILES Flexibase

61367123

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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)	1.81	7.66	-39.54	3	2	1	33	289.468	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	7.36	-3.11	2	2	0	31	288.46	2	↓ MOL2 SDF SMILES Flexibase

61367124

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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)	1.81	7.93	-40.27	3	2	1	33	289.468	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	7.63	-3.65	2	2	0	31	288.46	2	↓ MOL2 SDF SMILES Flexibase

61367126

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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)	1.81	7.9	-40.55	3	2	1	33	289.468	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	7.59	-4.32	2	2	0	31	288.46	2	↓ MOL2 SDF SMILES Flexibase

61367127

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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)	1.81	7.98	-39.54	3	2	1	33	289.468	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	7.67	-4.49	2	2	0	31	288.46	2	↓ MOL2 SDF SMILES Flexibase

61367128

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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)	0.70	6.81	-39.91	3	2	1	33	247.387	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	6.49	-4.79	2	2	0	31	246.379	2	↓ MOL2 SDF SMILES Flexibase

61367131

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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)	0.70	6.81	-39.34	3	2	1	33	247.387	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	6.49	-4.91	2	2	0	31	246.379	2	↓ MOL2 SDF SMILES Flexibase

61367133

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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)	0.70	6.79	-39.3	3	2	1	33	247.387	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	6.48	-4.49	2	2	0	31	246.379	2	↓ MOL2 SDF SMILES Flexibase

61367135

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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)	0.70	6.79	-39.83	3	2	1	33	247.387	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	6.48	-4.55	2	2	0	31	246.379	2	↓ MOL2 SDF SMILES Flexibase

61367136

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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)	1.59	7.67	-40.36	3	2	1	33	275.441	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	7.34	-3.55	2	2	0	31	274.433	2	↓ MOL2 SDF SMILES Flexibase

61367138

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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)	1.59	7.67	-39.69	3	2	1	33	275.441	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	7.34	-3.47	2	2	0	31	274.433	2	↓ MOL2 SDF SMILES Flexibase

61367139

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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)	1.59	7.65	-39.66	3	2	1	33	275.441	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	7.34	-4.48	2	2	0	31	274.433	2	↓ MOL2 SDF SMILES Flexibase

61367140

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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)	1.59	7.65	-40.31	3	2	1	33	275.441	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	7.34	-4.34	2	2	0	31	274.433	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 212265
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 = 212265 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=212265&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": "212265"        

    });
</script>

ZINC 12

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