ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6728044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(benzothiazol-2-ylcarbamoyl)-2-methyl-propyl]-4-chloro-benzamide N-[1-(benzothiazol-2-ylcarbamoyl…

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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)	4.28	-2.22	-10.36	2	5	0	71	387.892	5	↓ MOL2 SDF SMILES Flexibase

6728047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(benzothiazol-2-ylcarbamoyl)-2-methyl-propyl]-4-chloro-benzamide N-[1-(benzothiazol-2-ylcarbamoyl…

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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)	4.28	-2.16	-10.36	2	5	0	71	387.892	5	↓ MOL2 SDF SMILES Flexibase

11806651

Analogs

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Popular Name: N-[(6-ethylbenzothiazol-2-yl)carbamoylmethyl]-2,4-difluoro-benzamide N-[(6-ethylbenzothiazol-2-yl)car…

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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)	4.01	-1.17	-15.64	2	5	0	71	375.4	5	↓ MOL2 SDF SMILES Flexibase

11806906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-ethoxybenzothiazol-2-yl)carbamoylmethyl]-2,4-difluoro-benzamide N-[(6-ethoxybenzothiazol-2-yl)ca…

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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)	3.52	-1.63	-15.93	2	6	0	80	391.399	6	↓ MOL2 SDF SMILES Flexibase

11807137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-difluoro-N-[(6-methoxybenzothiazol-2-yl)carbamoylmethyl]benzamide 2,4-difluoro-N-[(6-methoxybenzot…

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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)	3.15	-1.64	-16.23	2	6	0	80	377.372	5	↓ MOL2 SDF SMILES Flexibase

11807316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(benzothiazol-2-ylcarbamoylmethyl)-2,4-difluoro-benzamide N-(benzothiazol-2-ylcarbamoylmet…

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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)	3.11	-1.78	-14.61	2	5	0	71	347.346	4	↓ MOL2 SDF SMILES Flexibase

11807420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4,6-dimethylbenzothiazol-2-yl)carbamoylmethyl]-2,4-difluoro-benzamide N-[(4,6-dimethylbenzothiazol-2-y…

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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)	3.92	-1.08	-14.38	2	5	0	71	375.4	4	↓ MOL2 SDF SMILES Flexibase

11807647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-difluoro-N-[(6-fluorobenzothiazol-2-yl)carbamoylmethyl]benzamide 2,4-difluoro-N-[(6-fluorobenzoth…

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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)	3.25	-1.04	-13.15	2	5	0	71	365.336	4	↓ MOL2 SDF SMILES Flexibase

36112812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(1,3-benzothiazol-2-ylamino)-1-methyl-2-oxo-ethyl]-2-chloro-benzamide N-[(1S)-2-(1,3-benzothiazol-2-yl…

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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)	3.45	7.47	-16.03	2	5	0	71	359.838	4	↓ MOL2 SDF SMILES Flexibase

36112814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-ylcarbamoyl)-2-methyl-propyl]-2-chloro-benzamide N-[(1S)-1-(1,3-benzothiazol-2-yl…

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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)	4.23	8.88	-14.06	2	5	0	71	387.892	5	↓ MOL2 SDF SMILES Flexibase

36329713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylsulfanyl-propyl]-2-methoxy-benzamide N-[(1R)-1-[(6-ethoxy-1,3-benzoth…

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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)	4.24	9.46	-15.87	2	7	0	90	459.593	10	↓ MOL2 SDF SMILES Flexibase

36329714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylsulfanyl-propyl]-2-methoxy-benzamide N-[(1S)-1-[(6-ethoxy-1,3-benzoth…

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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)	4.24	9.46	-15.88	2	7	0	90	459.593	10	↓ MOL2 SDF SMILES Flexibase

36329716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-methyl-2-oxo-ethyl]benzamide 2-chloro-N-[(1S)-2-[(6-ethoxy-1,…

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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)	3.86	7.68	-15.34	2	6	0	80	403.891	6	↓ MOL2 SDF SMILES Flexibase

36329717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[(1R)-1-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylsulfanyl-propyl]benzamide 2-methoxy-N-[(1R)-1-[(6-methoxy-…

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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)	3.86	8.53	-16.19	2	7	0	90	445.566	9	↓ MOL2 SDF SMILES Flexibase

36329718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[(1S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylsulfanyl-propyl]benzamide 2-methoxy-N-[(1S)-1-[(6-methoxy-…

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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)	3.86	8.53	-16.2	2	7	0	90	445.566	9	↓ MOL2 SDF SMILES Flexibase

36329721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methyl-butyl]-2-methyl-benzamide N-[(1S)-1-[(6-methoxy-1,3-benzot…

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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)	4.57	8.79	-12.76	2	6	0	80	411.527	7	↓ MOL2 SDF SMILES Flexibase

36329722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methyl-butyl]-2-methyl-benzamide N-[(1R)-1-[(6-methoxy-1,3-benzot…

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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)	4.57	9.38	-12.81	2	6	0	80	411.527	7	↓ MOL2 SDF SMILES Flexibase

36329723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[(1S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-methyl-propyl]benzamide 4-fluoro-N-[(1S)-1-[(6-methoxy-1…

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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)	3.80	7.69	-12.52	2	6	0	80	401.463	6	↓ MOL2 SDF SMILES Flexibase

58331314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl]benzamide N-[2-[(5,6-difluoro-1,3-benzothi…

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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	6.24	-13.93	2	5	0	71	347.346	4	↓ MOL2 SDF SMILES Flexibase

14234786

Analogs

14234790

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R)-1-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylsulfanyl-propyl]benzamide 2-chloro-N-[(1R)-1-[(6-ethoxy-1,…

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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)	4.31	9.54	-14.4	2	6	0	80	464.012	9	↓ MOL2 SDF SMILES Flexibase

14234790

Analogs

14234786

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S)-1-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylsulfanyl-propyl]benzamide 2-chloro-N-[(1S)-1-[(6-ethoxy-1,…

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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)	4.31	9.53	-14.35	2	6	0	80	464.012	9	↓ MOL2 SDF SMILES Flexibase

14245203

Analogs

29769974
12878492

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl]-4-methyl-benzamide N-[2-[(6-methoxy-1,3-benzothiazo…

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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)	3.34	6.08	-14.95	2	6	0	80	355.419	5	↓ MOL2 SDF SMILES Flexibase

14255311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethoxy-N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl]benzamide 3,4-dimethoxy-N-[2-[(6-methoxy-1…

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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)	2.54	4.62	-17.8	2	8	0	99	401.444	7	↓ MOL2 SDF SMILES Flexibase

69675654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl]benzamide 2-fluoro-N-[2-[(4-methyl-1,3-ben…

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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)	3.38	6.58	-15.94	2	5	0	71	343.383	4	↓ MOL2 SDF SMILES Flexibase

69675670

Analogs

8061534

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl]benzamide 2-methyl-N-[2-[(4-methyl-1,3-ben…

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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)	3.66	7.18	-12.48	2	5	0	71	339.42	4	↓ MOL2 SDF SMILES Flexibase

69692676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl]-2-methyl-benzamide N-[2-(1,3-benzothiazol-2-ylamino…

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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)	3.26	6.8	-14.87	2	5	0	71	325.393	4	↓ MOL2 SDF SMILES Flexibase

66061408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl]-3-nitro-benzamide N-[(1R)-1-methyl-2-[(6-methyl-1,…

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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)	3.18	8.3	-19.08	2	8	0	117	384.417	5	↓ MOL2 SDF SMILES Flexibase

66061409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl]-3-nitro-benzamide N-[(1S)-1-methyl-2-[(6-methyl-1,…

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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)	3.18	8.3	-19.08	2	8	0	117	384.417	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3480
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 = 3480 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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', {
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