ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

539483

Analogs

5187572

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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)	3.17	2.12	-8.85	0	4	0	52	293.322	4	↓ MOL2 SDF SMILES Flexibase

542504

Analogs

5164673

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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)	1.47	2.75	-11.66	0	5	0	69	281.267	3	↓ MOL2 SDF SMILES Flexibase

41248293

Analogs

41431132
41431346
41436575
41437588
41506057

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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)	2.29	4.59	-9.23	1	4	0	63	253.257	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	5.37	-39.71	0	4	-1	66	252.249	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	5.07	-40.6	2	4	1	65	254.265	1	↓ MOL2 SDF SMILES Flexibase

41248531

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)	1.85	8.57	-11.83	0	5	0	69	295.294	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	9.04	-42.66	1	5	1	71	296.302	3	↓ MOL2 SDF SMILES Flexibase

41498391

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)	1.09	4.81	-17.49	2	6	0	95	310.309	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	5.28	-46.62	3	6	1	97	311.317	4	↓ MOL2 SDF SMILES Flexibase

41498947

Analogs

41498951

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Popular Name: methyl methyl

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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	8.91	-13.06	0	6	0	79	339.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	9.38	-42.96	1	6	1	80	340.355	5	↓ MOL2 SDF SMILES Flexibase

41498951

Analogs

41498947

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Popular Name: methyl methyl

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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	8.91	-13.03	0	6	0	79	339.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	9.39	-42.93	1	6	1	80	340.355	5	↓ MOL2 SDF SMILES Flexibase

41500011

Analogs

41500015

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Popular Name: ethyl ethyl

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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)	2.96	9.81	-12.7	0	6	0	79	353.374	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	10.29	-42.61	1	6	1	80	354.382	6	↓ MOL2 SDF SMILES Flexibase

41500015

Analogs

41500011

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Popular Name: ethyl ethyl

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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)	2.96	9.82	-12.72	0	6	0	79	353.374	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	10.29	-42.56	1	6	1	80	354.382	6	↓ MOL2 SDF SMILES Flexibase

41502437

Analogs

41432276

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Popular Name: isopropyl isopropyl

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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)	2.96	9.95	-13.61	0	6	0	79	353.374	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	10.43	-43.23	1	6	1	80	354.382	6	↓ MOL2 SDF SMILES Flexibase

41502909

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)	4.03	9.7	-8.4	0	4	0	52	321.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	10.14	-39.2	1	4	1	54	322.384	4	↓ MOL2 SDF SMILES Flexibase

41505009

Analogs

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Popular Name: allyl allyl

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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)	2.86	9.81	-13.56	0	6	0	79	351.358	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	10.29	-43.3	1	6	1	80	352.366	7	↓ MOL2 SDF SMILES Flexibase

41506057

Analogs

41431132
41431346
41436575
41437588
41248293

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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)	1.90	8.64	-15.47	0	5	0	69	309.321	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	9.11	-44.61	1	5	1	71	310.329	4	↓ MOL2 SDF SMILES Flexibase

41513625

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)	4.26	10.67	-42.29	2	5	1	68	395.523	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	11.15	-29.05	1	5	0	71	394.515	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	11.06	-80.99	3	5	2	69	396.531	7	↓ MOL2 SDF SMILES Flexibase

41584038

Analogs

41584176
6672815

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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)	3.46	8.99	-45.68	2	5	1	68	353.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	9.56	-28.97	1	5	0	71	352.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	9.46	-101.92	3	5	2	69	354.45	6	↓ MOL2 SDF SMILES Flexibase

41584176

Analogs

41584038
6672815

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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)	4.89	10.9	-44.59	2	5	1	68	395.523	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	11.53	-29.33	1	5	0	71	394.515	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.89	11.47	-82.48	3	5	2	69	396.531	9	↓ MOL2 SDF SMILES Flexibase

41584216

Analogs

2440722

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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)	4.52	10.26	-45.04	2	5	1	68	381.496	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	10.89	-29.7	1	5	0	71	380.488	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	10.83	-82.73	3	5	2	69	382.504	9	↓ MOL2 SDF SMILES Flexibase

41584448

Analogs

6670173
6671620

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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)	3.77	9.43	-42.76	2	5	1	68	367.469	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	10.02	-28.27	1	5	0	71	366.461	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.91	-80.68	3	5	2	69	368.477	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 221172
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 = 221172 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=221172&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": "221172"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results