ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6728333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(allylBLAHyl)sulfanyl-N-(5-methylisoxazol-3-yl)-butanamide 2-(allylBLAHyl)sulfanyl-N-(5-met…

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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)	3.65	0.74	-17.41	1	8	0	98	408.487	7	↓ MOL2 SDF SMILES Flexibase

6728335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(allylBLAHyl)sulfanyl-N-(5-methylisoxazol-3-yl)-butanamide 2-(allylBLAHyl)sulfanyl-N-(5-met…

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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)	3.65	1.06	-13.78	1	8	0	98	408.487	7	↓ MOL2 SDF SMILES Flexibase

6879044

Analogs

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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)	3.41	7.74	-19.37	2	8	0	110	393.428	6	↓ MOL2 SDF SMILES Flexibase

9134747

Analogs

4861458
4861459

Draw Identity 99% 90% 80% 70%

Popular Name: methoxy-phenethylsulfanyl-BLAH methoxy-phenethylsulfanyl-BLAH

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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	-1.27	-11.76	1	5	0	63	336.42	5	↓ MOL2 SDF SMILES Flexibase

19989790

Analogs

33941676
5904926

Draw Identity 99% 90% 80% 70%

Popular Name: LS-119514 LS-119514

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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)	2.74	8.03	-43.42	2	5	1	59	288.4	5	↓ MOL2 SDF SMILES Flexibase

12401767

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.71	-0.32	-15.67	1	8	0	99	441.538	7	↓ MOL2 SDF SMILES Flexibase

12401768

Analogs

12411495

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-3-[(4-nitro-2,1,3-benzothiadiazol-6-yl)sulfanyl]-[1,2,4]triazino[5,6-b]indole 5-isopropyl-3-[(4-nitro-2,1,3-be…

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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)	4.74	-1.91	-15.83	0	9	0	115	423.483	4	↓ MOL2 SDF SMILES Flexibase

12401769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazino[5,6-b]indole 5-isopropyl-3-[2-nitro-4-(triflu…

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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)	5.56	3.18	-16.31	0	7	0	89	433.415	5	↓ MOL2 SDF SMILES Flexibase

36635159

Analogs

5750971

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone 1-[4-(4-methoxyphenyl)piperazin-…

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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)	3.44	8.8	-15.9	1	8	0	87	434.525	5	↓ MOL2 SDF SMILES Flexibase

36635160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide N-(4-acetamidophenyl)-2-[(8-meth…

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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	5.33	-23.77	3	9	0	122	422.47	6	↓ MOL2 SDF SMILES Flexibase

12404614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5H-[1,2,4]triazino[5,6-b]indol-3-amine, 8-bromo- 5H-[1,2,4]triazino[5,6-b]indol-3…

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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)	2.11	-3.55	-8.88	3	5	0	80	264.086	0	↓ MOL2 SDF SMILES Flexibase

12404615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(morpholin-4-ylsulfonyl)-5H-[1,2,4]triazino[5,6-b]indol-3-amine 8-(morpholin-4-ylsulfonyl)-5H-[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)	0.46	-8.64	-15.36	3	9	0	127	334.361	2	↓ MOL2 SDF SMILES Flexibase

12404616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(piperidin-1-ylsulfonyl)-5H-[1,2,4]triazino[5,6-b]indol-3-amine 8-(piperidin-1-ylsulfonyl)-5H-[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)	1.52	-7.52	-14.09	3	8	0	118	332.389	2	↓ MOL2 SDF SMILES Flexibase

12404617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N,N-diethyl-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide 3-amino-N,N-diethyl-5H-[1,2,4]tr…

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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	-6.4	-14.62	3	8	0	118	320.378	4	↓ MOL2 SDF SMILES Flexibase

12404618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(pyrrolidin-1-ylsulfonyl)-5H-[1,2,4]triazino[5,6-b]indol-3-amine 8-(pyrrolidin-1-ylsulfonyl)-5H-[…

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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)	1.02	-7.85	-14.88	3	8	0	118	318.362	2	↓ MOL2 SDF SMILES Flexibase

12537582

Analogs

12537584

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(methylcarbamoyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-(methylcarbamoyl)-2-[(5-p…

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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)	2.51	7.61	-22.31	2	8	0	102	372.454	5	↓ MOL2 SDF SMILES Flexibase

12537584

Analogs

12537582

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(methylcarbamoyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-(methylcarbamoyl)-2-[(5-p…

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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)	2.51	7.59	-22.24	2	8	0	102	372.454	5	↓ MOL2 SDF SMILES Flexibase

12538931

Analogs

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Popular Name: 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]imidazolidin-2-one 1-[2-[(5-propyl-[1,2,4]triazino[…

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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	6.91	-18.26	1	8	0	93	370.438	5	↓ MOL2 SDF SMILES Flexibase

12539489

Analogs

12539492
39575710
6466196
6466197
4509890

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-phenyl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-phenyl-2-[(5-propyl-[1,2,…

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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)	4.55	11.13	-14.22	1	6	0	73	391.5	6	↓ MOL2 SDF SMILES Flexibase

12539492

Analogs

39575710
6466196
6466197
4509890
4509891

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-phenyl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-phenyl-2-[(5-propyl-[1,2,…

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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)	4.55	11.11	-14.14	1	6	0	73	391.5	6	↓ MOL2 SDF SMILES Flexibase

54447404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]azepan-2-one (3R)-3-[(5-ethyl-[1,2,4]triazino…

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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)	2.88	6.98	-18.25	1	6	0	73	341.44	3	↓ MOL2 SDF SMILES Flexibase

54447406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]azepan-2-one (3S)-3-[(5-ethyl-[1,2,4]triazino…

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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)	2.88	7.51	-18.18	1	6	0	73	341.44	3	↓ MOL2 SDF SMILES Flexibase

13409661

Analogs

23550343

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(5-ethyl-[1,2,4]triazino[…

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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)	3.62	9.27	-112.77	1	10	-2	153	449.448	7	↓ MOL2 SDF SMILES Flexibase

23931300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide (2S)-2-[(5-ethyl-[1,2,4]triazino…

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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)	5.80	14.33	-14.28	1	6	0	73	453.571	6	↓ MOL2 SDF SMILES Flexibase

23931305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide (2R)-2-[(5-ethyl-[1,2,4]triazino…

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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)	5.80	14.32	-14.38	1	6	0	73	453.571	6	↓ MOL2 SDF SMILES Flexibase

23931308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(cyclohexylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-(cyclohexylcarbamoyl)-2-[…

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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)	3.91	10.35	-26.83	2	8	0	102	426.546	5	↓ MOL2 SDF SMILES Flexibase

23931312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(cyclohexylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-(cyclohexylcarbamoyl)-2-[…

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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)	3.91	10.34	-26.69	2	8	0	102	426.546	5	↓ MOL2 SDF SMILES Flexibase

23931315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (2S)-2-[(5-ethyl-[1,2,4]triazino…

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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)	4.40	10.6	-14.03	1	6	0	73	431.443	5	↓ MOL2 SDF SMILES Flexibase

23931319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (2R)-2-[(5-ethyl-[1,2,4]triazino…

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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)	4.40	10.58	-13.8	1	6	0	73	431.443	5	↓ MOL2 SDF SMILES Flexibase

23931338

Analogs

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Popular Name: (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-[4-(difluoromethoxy)pheny…

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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)	4.66	9.95	-18.23	1	7	0	82	443.479	7	↓ MOL2 SDF SMILES Flexibase

23931342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[4-(difluoromethoxy)phenyl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-[4-(difluoromethoxy)pheny…

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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)	4.66	9.93	-18.12	1	7	0	82	443.479	7	↓ MOL2 SDF SMILES Flexibase

23931362

Analogs

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Popular Name: 2-[(1S)-1-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[3,2-e]py 2-[(1S)-1-[(5-ethyl-[1,2,4]triaz…

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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)	4.35	10.76	-15.42	1	7	0	89	436.566	4	↓ MOL2 SDF SMILES Flexibase

23931366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[3,2-e]py 2-[(1R)-1-[(5-ethyl-[1,2,4]triaz…

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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)	4.35	10.78	-14.36	1	7	0	89	436.566	4	↓ MOL2 SDF SMILES Flexibase

23931369

Analogs

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Popular Name: 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-7-hydroxy-8-methyl-chromen-2-one 4-[(5-ethyl-[1,2,4]triazino[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)	4.82	10.83	-18.12	1	7	0	94	418.478	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	11.44	-47.74	0	7	-1	97	417.47	4	↓ MOL2 SDF SMILES Flexibase

23938573

Analogs

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Popular Name: 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenyl-butan-1-one 4-[(5-ethyl-[1,2,4]triazino[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)	4.57	12.74	-15.52	0	5	0	61	376.485	7	↓ MOL2 SDF SMILES Flexibase

23938577

Analogs

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Popular Name: (2S)-N-(2-chloro-5-nitro-phenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-(2-chloro-5-nitro-phenyl)…

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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)	4.62	11.68	-18.77	1	9	0	119	456.915	6	↓ MOL2 SDF SMILES Flexibase

23938579

Analogs

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Popular Name: (2R)-N-(2-chloro-5-nitro-phenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-(2-chloro-5-nitro-phenyl)…

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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)	4.62	11.63	-18.6	1	9	0	119	456.915	6	↓ MOL2 SDF SMILES Flexibase

23938581

Analogs

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Popular Name: (2S)-N-(2,5-dichlorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-(2,5-dichlorophenyl)-2-[(…

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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)	5.33	11.52	-14.05	1	6	0	73	446.363	5	↓ MOL2 SDF SMILES Flexibase

23938583

Analogs

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Popular Name: (2R)-N-(2,5-dichlorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-(2,5-dichlorophenyl)-2-[(…

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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)	5.33	11.48	-13.77	1	6	0	73	446.363	5	↓ MOL2 SDF SMILES Flexibase

23938588

Analogs

4509962
4509963

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Popular Name: (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1 (2S)-1-(3,4-dihydro-2H-quinolin-…

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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)	4.81	12.85	-15.04	0	6	0	64	417.538	4	↓ MOL2 SDF SMILES Flexibase

23938590

Analogs

4509962
4509963

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Popular Name: (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1 (2R)-1-(3,4-dihydro-2H-quinolin-…

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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)	4.81	12.86	-15	0	6	0	64	417.538	4	↓ MOL2 SDF SMILES Flexibase

23938594

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Popular Name: (2S)-N-(2-cyanoethyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-phenyl-propanamide (2S)-N-(2-cyanoethyl)-2-[(5-ethy…

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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)	3.75	13.23	-17.61	0	7	0	88	430.537	7	↓ MOL2 SDF SMILES Flexibase

23938596

Analogs

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Popular Name: (2R)-N-(2-cyanoethyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-phenyl-propanamide (2R)-N-(2-cyanoethyl)-2-[(5-ethy…

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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)	3.75	13.27	-17.62	0	7	0	88	430.537	7	↓ MOL2 SDF SMILES Flexibase

23938606

Analogs

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Popular Name: (2R)-N-ethyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-phenyl-propanamide (2R)-N-ethyl-2-[(5-ethyl-[1,2,4]…

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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)	4.67	12.75	-15.03	0	6	0	64	405.527	6	↓ MOL2 SDF SMILES Flexibase

23938608

Analogs

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Popular Name: (2S)-N-ethyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-phenyl-propanamide (2S)-N-ethyl-2-[(5-ethyl-[1,2,4]…

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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)	4.67	12.28	-14.59	0	6	0	64	405.527	6	↓ MOL2 SDF SMILES Flexibase

23938609

Analogs

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Popular Name: (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (2S)-2-[(5-ethyl-[1,2,4]triazino…

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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)	4.32	12.4	-15.35	1	6	0	73	419.554	5	↓ MOL2 SDF SMILES Flexibase

23938611

Analogs

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Popular Name: (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (2R)-2-[(5-ethyl-[1,2,4]triazino…

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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)	4.32	12.51	-15.39	1	6	0	73	419.554	5	↓ MOL2 SDF SMILES Flexibase

23941961

Analogs

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Popular Name: (2S)-N-(2,4-dichlorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-(2,4-dichlorophenyl)-2-[(…

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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)	5.33	11.51	-12.65	1	6	0	73	446.363	5	↓ MOL2 SDF SMILES Flexibase

23941962

Analogs

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Popular Name: (2R)-N-(2,4-dichlorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-(2,4-dichlorophenyl)-2-[(…

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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)	5.33	11.5	-12.71	1	6	0	73	446.363	5	↓ MOL2 SDF SMILES Flexibase

23941965

Analogs

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Popular Name: 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone 2-[(5-ethyl-[1,2,4]triazino[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)	3.82	10.92	-14.71	0	7	0	67	432.553	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 3617 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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