ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

17993322

Analogs

40953900
40953902
40953904
40953906

Draw Identity 99% 90% 80% 70%

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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)	5.16	11.77	-19.82	1	4	0	55	394.298	5	↓ MOL2 SDF SMILES Flexibase

17993777

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)	4.30	10.66	-16.86	1	6	0	82	383.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	8.54	-15.67	1	6	0	85	383.444	4	↓ MOL2 SDF SMILES Flexibase

17994677

Analogs

Draw Identity 99% 90% 80% 70%

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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)	5.92	13.29	-20.23	1	4	0	55	381.516	6	↓ MOL2 SDF SMILES Flexibase

17995496

Analogs

Draw Identity 99% 90% 80% 70%

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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)	4.96	12.47	-19.58	1	7	0	101	398.459	6	↓ MOL2 SDF SMILES Flexibase

19727295

Analogs

19727299
35898379
35898380
35898381
35898382

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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)	4.63	11.25	-24.06	2	8	0	111	471.55	9	↓ MOL2 SDF SMILES Flexibase

19727299

Analogs

35898379
35898380
35898381
35898382
4146882

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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)	4.63	11.25	-24.23	2	8	0	111	471.55	9	↓ MOL2 SDF SMILES Flexibase

19727322

Analogs

19727324
19727326
20176401
33774896
33774897

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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)	5.35	13.32	-22.98	1	7	0	91	455.551	9	↓ MOL2 SDF SMILES Flexibase

19727324

Analogs

19727326
20176401
33774896
33774897
33774898

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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)	5.35	13.33	-28.38	1	7	0	91	455.551	9	↓ MOL2 SDF SMILES Flexibase

19727326

Analogs

20176401
33774896
33774897
33774898
33774899

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

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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)	5.35	13.3	-22.85	1	7	0	91	455.551	9	↓ MOL2 SDF SMILES Flexibase

19727359

Analogs

19727361
19727363
19727365

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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)	4.95	12.67	-42.02	0	6	-1	88	489.386	6	↓ MOL2 SDF SMILES Flexibase

19727361

Analogs

19727363
19727365
35377236
35377237
35377239

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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)	4.95	12.61	-42	0	6	-1	88	489.386	6	↓ MOL2 SDF SMILES Flexibase

19727363

Analogs

19727365
35377236
35377237
35377239
35377240

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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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)	4.95	12.67	-43.87	0	6	-1	88	489.386	6	↓ MOL2 SDF SMILES Flexibase

19727365

Analogs

35377236
35377237
35377239
35377240
19727361

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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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)	4.95	12.62	-43.85	0	6	-1	88	489.386	6	↓ MOL2 SDF SMILES Flexibase

19727375

Analogs

19727377
19727379
19727381
20569517
35898327

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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)	3.73	10.73	-48.77	0	8	-1	106	470.542	8	↓ MOL2 SDF SMILES Flexibase

19727377

Analogs

19727379
19727381
20569517
35898327
35898328

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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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)	3.73	10.66	-48.73	0	8	-1	106	470.542	8	↓ MOL2 SDF SMILES Flexibase

19727379

Analogs

19727381
20569517
35898327
35898328
35898329

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	3.73	10.75	-49.28	0	8	-1	106	470.542	8	↓ MOL2 SDF SMILES Flexibase

19727381

Analogs

20569517
35898327
35898328
35898329
35898330

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	3.73	10.67	-49.19	0	8	-1	106	470.542	8	↓ MOL2 SDF SMILES Flexibase

19727387

Analogs

19727389
19727391
19727393
34888665
34888666

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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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)	4.83	13.19	-23.02	1	7	0	91	455.551	9	↓ MOL2 SDF SMILES Flexibase

19727389

Analogs

19727391
19727393
34888665
34888666
34888667

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	4.83	13.55	-29.15	1	7	0	91	455.551	9	↓ MOL2 SDF SMILES Flexibase

19727391

Analogs

19727393
34888665
34888666
34888667
34888668

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	4.83	13.4	-23.1	1	7	0	91	455.551	9	↓ MOL2 SDF SMILES Flexibase

19727393

Analogs

34888665
34888666
34888667
34888668
19727387

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	4.83	13.71	-27.6	1	7	0	91	455.551	9	↓ MOL2 SDF SMILES Flexibase

19727414

Analogs

19727416
19727418
19727420
20561762
33741000

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	3.99	11.69	-39.72	0	7	-1	97	494.486	9	↓ MOL2 SDF SMILES Flexibase

19727416

Analogs

19727418
19727420
20561762
33741000
33741001

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	3.99	11.73	-41.06	0	7	-1	97	494.486	9	↓ MOL2 SDF SMILES Flexibase

19727418

Analogs

19727420
20561762
33741000
33741001
33741002

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	4.74	12.99	-23.42	1	7	0	91	495.494	10	↓ MOL2 SDF SMILES Flexibase

19727420

Analogs

20561762
33741000
33741001
33741002
33741003

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	4.74	13.01	-22.79	1	7	0	91	495.494	10	↓ MOL2 SDF SMILES Flexibase

19727433

Analogs

19727435
19727437
19727439
35898355
35898356

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	3.73	10.75	-47.26	0	8	-1	106	470.542	8	↓ MOL2 SDF SMILES Flexibase

19727435

Analogs

19727437
19727439
35898355
35898356
35898357

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	3.73	10.69	-47.2	0	8	-1	106	470.542	8	↓ MOL2 SDF SMILES Flexibase

19727437

Analogs

19727439
35898355
35898356
35898357
35898358

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	3.73	10.76	-48.37	0	8	-1	106	470.542	8	↓ MOL2 SDF SMILES Flexibase

19727439

Analogs

35898355
35898356
35898357
35898358
19727433

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	3.73	10.69	-48.31	0	8	-1	106	470.542	8	↓ MOL2 SDF SMILES Flexibase

19727456

Analogs

19727458
19727460
19727521
35898335
35898336

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	4.26	10.36	-24.31	2	8	0	111	457.523	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	11.16	-77.14	1	8	-1	114	456.515	8	↓ MOL2 SDF SMILES Flexibase

19727458

Analogs

19727460
19727521
35898335
35898336
35898337

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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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	10.33	-24.35	2	8	0	111	457.523	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	11.13	-73.41	1	8	-1	114	456.515	8	↓ MOL2 SDF SMILES Flexibase

19727460

Analogs

19727521
35898335
35898336
35898337
35898338

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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)	4.26	10.31	-24.18	2	8	0	111	457.523	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	11.1	-73.36	1	8	-1	114	456.515	8	↓ MOL2 SDF SMILES Flexibase

19727463

Analogs

19727465
19727467
19727469
35898331
35898332

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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)	4.36	13.85	-27.96	1	9	0	128	456.495	8	↓ MOL2 SDF SMILES Flexibase

19727465

Analogs

19727467
19727469
35898331
35898332
35898333

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	4.36	13.88	-29.77	1	9	0	128	456.495	8	↓ MOL2 SDF SMILES Flexibase

19727467

Analogs

19727469
35898331
35898332
35898333
35898334

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	4.36	13.88	-31.21	1	9	0	128	456.495	8	↓ MOL2 SDF SMILES Flexibase

19727469

Analogs

35898331
35898332
35898333
35898334
19727463

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	4.36	13.63	-39.87	1	9	0	128	456.495	8	↓ MOL2 SDF SMILES Flexibase

19727471

Analogs

19727473
19727475
19727477
20406819
35898371

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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)	5.06	13.05	-38.9	0	6	-1	88	478.487	7	↓ MOL2 SDF SMILES Flexibase

19727473

Analogs

19727475
19727477
20406819
35898371
35898372

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Popular Name: O6-methyl O6-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)	5.06	12.99	-38.94	0	6	-1	88	478.487	7	↓ MOL2 SDF SMILES Flexibase

19727475

Analogs

19727477
20406819
35898371
35898372
35898373

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

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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)	5.06	13.07	-40.21	0	6	-1	88	478.487	7	↓ MOL2 SDF SMILES Flexibase

19727477

Analogs

20406819
35898371
35898372
35898373
35898374

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-methyl

Find On: PubMed — Wikipedia — Google

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)	5.06	13.01	-40.1	0	6	-1	88	478.487	7	↓ MOL2 SDF SMILES Flexibase

19727480

Analogs

19727482
19727484
19727486
33834333
33834334

Draw Identity 99% 90% 80% 70%

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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	11.21	-40.82	0	7	-1	97	460.934	8	↓ MOL2 SDF SMILES Flexibase

19727482

Analogs

19727484
19727486
33834333
33834334
33834335

Draw Identity 99% 90% 80% 70%

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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	11.25	-42.11	0	7	-1	97	460.934	8	↓ MOL2 SDF SMILES Flexibase

19727484

Analogs

19727486
33834333
33834334
33834335
34701995

Draw Identity 99% 90% 80% 70%

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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)	4.53	12.51	-23.2	1	7	0	91	461.942	9	↓ MOL2 SDF SMILES Flexibase

19727486

Analogs

4766570

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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)	4.53	12.54	-22.56	1	7	0	91	461.942	9	↓ MOL2 SDF SMILES Flexibase

19990464

Analogs

Draw Identity 99% 90% 80% 70%

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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)	3.85	9.46	-19.14	1	4	0	55	365.351	4	↓ MOL2 SDF SMILES Flexibase

19990468

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)	3.85	9.48	-19.09	1	4	0	55	365.351	4	↓ MOL2 SDF SMILES Flexibase

20000944

Analogs

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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)	4.89	11.72	-19.06	1	6	0	74	427.541	7	↓ MOL2 SDF SMILES Flexibase

20000948

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.89	11.83	-23.33	1	6	0	74	427.541	7	↓ MOL2 SDF SMILES Flexibase

20615429

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.37	11.99	-16.84	1	4	0	55	407.432	5	↓ MOL2 SDF SMILES Flexibase

20615431

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.37	12.07	-22.26	1	4	0	55	407.432	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42471
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 = 42471 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42471&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": "42471"        

    });
</script>

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