ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

61367016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-ol (4S)-2-methyl-1-[(4R)-4,5,6,7-te…

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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)	3.07	7.55	-7.57	1	2	0	25	287.428	1	↓ MOL2 SDF SMILES Flexibase

61367017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-methyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-ol (4S)-2-methyl-1-[(4S)-4,5,6,7-te…

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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)	3.07	8.02	-7.17	1	2	0	25	287.428	1	↓ MOL2 SDF SMILES Flexibase

61367022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-ol (4R)-2-methyl-1-[(4R)-4,5,6,7-te…

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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)	3.07	7.43	-7.33	1	2	0	25	287.428	1	↓ MOL2 SDF SMILES Flexibase

61367023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-methyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-ol (4R)-2-methyl-1-[(4S)-4,5,6,7-te…

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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)	3.07	8.02	-7.39	1	2	0	25	287.428	1	↓ MOL2 SDF SMILES Flexibase

61367029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-ol (4R)-1-[(4R)-4,5,6,7-tetrahydrob…

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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)	2.85	7.36	-6.82	1	2	0	25	273.401	1	↓ MOL2 SDF SMILES Flexibase

61367032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(4R)-4,5,6,7-tetrahydrob…

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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)	2.85	7.38	-7.01	1	2	0	25	273.401	1	↓ MOL2 SDF SMILES Flexibase

61367033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-ol (4R)-1-[(4S)-4,5,6,7-tetrahydrob…

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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)	2.85	7.78	-7.09	1	2	0	25	273.401	1	↓ MOL2 SDF SMILES Flexibase

61367036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(4S)-4,5,6,7-tetrahydrob…

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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)	2.85	7.78	-6.88	1	2	0	25	273.401	1	↓ MOL2 SDF SMILES Flexibase

61367038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6,6-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5,7-dihydro-4H-indol-4-ol (4R)-6,6-dimethyl-1-[(4R)-4,5,6,…

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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)	3.74	8.28	-4.98	1	2	0	25	301.455	1	↓ MOL2 SDF SMILES Flexibase

61367041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6,6-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5,7-dihydro-4H-indol-4-ol (4R)-6,6-dimethyl-1-[(4S)-4,5,6,…

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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)	3.74	8.7	-5.27	1	2	0	25	301.455	1	↓ MOL2 SDF SMILES Flexibase

61367043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6,6-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5,7-dihydro-4H-indol-4-ol (4S)-6,6-dimethyl-1-[(4R)-4,5,6,…

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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)	3.74	8.3	-5.21	1	2	0	25	301.455	1	↓ MOL2 SDF SMILES Flexibase

61367044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6,6-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5,7-dihydro-4H-indol-4-ol (4S)-6,6-dimethyl-1-[(4S)-4,5,6,…

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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)	3.74	8.7	-5.03	1	2	0	25	301.455	1	↓ MOL2 SDF SMILES Flexibase

61367087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-amine (4S)-2-methyl-1-[(4R)-4,5,6,7-te…

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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)	1.37	8.14	-38.9	3	2	1	33	287.452	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	7.84	-5	2	2	0	31	286.444	1	↓ MOL2 SDF SMILES Flexibase

61367089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-methyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-amine (4S)-2-methyl-1-[(4S)-4,5,6,7-te…

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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)	1.37	8.62	-39.97	3	2	1	33	287.452	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	8.31	-4.77	2	2	0	31	286.444	1	↓ MOL2 SDF SMILES Flexibase

61367091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-amine (4R)-2-methyl-1-[(4R)-4,5,6,7-te…

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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)	1.37	8.03	-38.48	3	2	1	33	287.452	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	7.7	-4.46	2	2	0	31	286.444	1	↓ MOL2 SDF SMILES Flexibase

61367093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-methyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-amine (4R)-2-methyl-1-[(4S)-4,5,6,7-te…

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Activity (Go SEA)

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)	1.37	8.62	-39.78	3	2	1	33	287.452	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	8.29	-4.62	2	2	0	31	286.444	1	↓ MOL2 SDF SMILES Flexibase

61367098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-amine (4R)-1-[(4R)-4,5,6,7-tetrahydrob…

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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)	1.15	7.95	-40.04	3	2	1	33	273.425	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	7.63	-4.35	2	2	0	31	272.417	1	↓ MOL2 SDF SMILES Flexibase

61367100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(4R)-4,5,6,7-tetrahydrob…

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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)	1.15	7.96	-39.46	3	2	1	33	273.425	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	7.66	-4.68	2	2	0	31	272.417	1	↓ MOL2 SDF SMILES Flexibase

61367101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-amine (4R)-1-[(4S)-4,5,6,7-tetrahydrob…

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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)	1.15	8.37	-39.91	3	2	1	33	273.425	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	8.05	-4.4	2	2	0	31	272.417	1	↓ MOL2 SDF SMILES Flexibase

61367102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(4S)-4,5,6,7-tetrahydrob…

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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)	1.15	8.37	-40.17	3	2	1	33	273.425	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	8.06	-4.57	2	2	0	31	272.417	1	↓ MOL2 SDF SMILES Flexibase

61367104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6,6-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5,7-dihydro-4H-indol-4-amine (4R)-6,6-dimethyl-1-[(4R)-4,5,6,…

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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)	2.04	8.8	-40.44	3	2	1	33	301.479	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	8.5	-4.1	2	2	0	31	300.471	1	↓ MOL2 SDF SMILES Flexibase

61367105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6,6-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5,7-dihydro-4H-indol-4-amine (4R)-6,6-dimethyl-1-[(4S)-4,5,6,…

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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)	2.04	9.23	-40.29	3	2	1	33	301.479	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	8.92	-4.34	2	2	0	31	300.471	1	↓ MOL2 SDF SMILES Flexibase

61367107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6,6-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5,7-dihydro-4H-indol-4-amine (4S)-6,6-dimethyl-1-[(4R)-4,5,6,…

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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)	2.04	8.82	-39.82	3	2	1	33	301.479	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	8.52	-3.25	2	2	0	31	300.471	1	↓ MOL2 SDF SMILES Flexibase

61367110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6,6-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5,7-dihydro-4H-indol-4-amine (4S)-6,6-dimethyl-1-[(4S)-4,5,6,…

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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)	2.04	9.23	-40.53	3	2	1	33	301.479	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	8.92	-3.37	2	2	0	31	300.471	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 212258
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 = 212258 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=212258&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": "212258"        

    });
</script>

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