ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

37827938

Analogs

36132507
36132505
32113835

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)	1.89	8.85	-59.3	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	6.92	-17.1	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37827939

Analogs

36132507
36132505
32113835

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)	1.89	9.02	-55.93	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	7.03	-12.55	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37827940

Analogs

36132507
36132505
32113835

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)	1.89	8.92	-54.49	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	6.93	-11.83	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37827941

Analogs

36132507
36132505
32113835

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)	1.89	8.86	-59.27	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	6.91	-17.71	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37827982

Analogs

59054953
59054955
36132512
36132513
32113837

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)	1.94	8.8	-52.13	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	6.86	-13.87	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37827983

Analogs

59054953
59054955
36132512
36132513
32113837

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)	1.94	8.86	-50.29	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	6.87	-10.03	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37827984

Analogs

59054953
59054955
36132512
36132513
32113837

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)	1.94	8.86	-49.3	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	6.88	-9.23	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37827985

Analogs

59054953
59054955
36132512
36132513
32113837

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)	1.94	8.8	-53.9	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	6.84	-14.15	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37827987

Analogs

41999591
54547043
58505124
32185051
4324696

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)	2.52	9.33	-49.07	0	4	-1	60	310.732	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.77	-11.47	1	4	0	58	311.74	5	↓ MOL2 SDF SMILES Flexibase

37827988

Analogs

41999591
54547043
58505124
32185051
4324696

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)	2.52	9.32	-49.43	0	4	-1	60	310.732	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.32	-8.89	1	4	0	58	311.74	5	↓ MOL2 SDF SMILES Flexibase

37827989

Analogs

41999591
54547043
58505124
32185051
4324696

Draw Identity 99% 90% 80% 70%

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)	2.52	9.31	-49.4	0	4	-1	60	310.732	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.32	-8.77	1	4	0	58	311.74	5	↓ MOL2 SDF SMILES Flexibase

37827990

Analogs

41999591
54547043
58505124
32185051
4324696

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)	2.52	9.28	-54.7	0	4	-1	60	310.732	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.6	-12.44	1	4	0	58	311.74	5	↓ MOL2 SDF SMILES Flexibase

37829466

Analogs

36137204
36137201
36137207
35135422
35135419

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)	2.46	9.25	-52.04	0	4	-1	60	292.742	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	7.31	-13.34	1	4	0	58	293.75	5	↓ MOL2 SDF SMILES Flexibase

37829467

Analogs

36137204
36137201
36137207
35135422
35135419

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)	2.46	9.31	-49.88	0	4	-1	60	292.742	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	7.32	-9.45	1	4	0	58	293.75	5	↓ MOL2 SDF SMILES Flexibase

37829468

Analogs

36137204
36137201
36137207
35135422
35135419

Draw Identity 99% 90% 80% 70%

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)	2.46	9.32	-48.92	0	4	-1	60	292.742	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	7.33	-8.7	1	4	0	58	293.75	5	↓ MOL2 SDF SMILES Flexibase

37829469

Analogs

36137204
36137201
36137207
35135422
35135419

Draw Identity 99% 90% 80% 70%

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)	2.46	9.26	-53.12	0	4	-1	60	292.742	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	7.3	-13.55	1	4	0	58	293.75	5	↓ MOL2 SDF SMILES Flexibase

37829498

Analogs

36132507
36132505
32113835

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)	2.03	9.15	-56.43	0	4	-1	60	294.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	7.13	-16.89	1	4	0	58	295.285	5	↓ MOL2 SDF SMILES Flexibase

37829499

Analogs

36132507
36132505
32113835

Draw Identity 99% 90% 80% 70%

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)	2.03	9.09	-53.31	0	4	-1	60	294.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	7.1	-11.71	1	4	0	58	295.285	5	↓ MOL2 SDF SMILES Flexibase

37829500

Analogs

36132507
36132505
32113835

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)	2.03	9.08	-55.34	0	4	-1	60	294.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	7.09	-12.44	1	4	0	58	295.285	5	↓ MOL2 SDF SMILES Flexibase

37829501

Analogs

36132507
36132505
32113835

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)	2.03	8.96	-55.22	0	4	-1	60	294.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	7.07	-15.58	1	4	0	58	295.285	5	↓ MOL2 SDF SMILES Flexibase

37829532

Analogs

35282199
35282197
35282201
20266408

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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)	1.92	8.8	-51.22	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	6.86	-12.73	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37829533

Analogs

35282199
35282197
35282201
20266408

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)	1.92	8.86	-48.58	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	6.87	-9.11	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37829534

Analogs

35282199
35282197
35282201
20266408

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)	1.92	8.86	-47.81	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	6.87	-8.41	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37829535

Analogs

35282199
35282197
35282201
20266408

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)	1.92	8.8	-51.85	0	4	-1	60	276.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	6.84	-12.57	1	4	0	58	277.295	5	↓ MOL2 SDF SMILES Flexibase

37829557

Analogs

59054953
59054955
36532836

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)	2.20	9.39	-54.85	0	4	-1	60	272.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	7.46	-14.08	1	4	0	58	273.332	5	↓ MOL2 SDF SMILES Flexibase

37829558

Analogs

59054953
59054955
36532836

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)	2.20	9.46	-50.92	0	4	-1	60	272.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	7.47	-9.81	1	4	0	58	273.332	5	↓ MOL2 SDF SMILES Flexibase

37829559

Analogs

59054953
59054955
36532836

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)	2.20	9.46	-50.11	0	4	-1	60	272.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	7.47	-9.13	1	4	0	58	273.332	5	↓ MOL2 SDF SMILES Flexibase

37829560

Analogs

59054953
59054955
36532836

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)	2.20	9.4	-55.87	0	4	-1	60	272.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	7.44	-14.28	1	4	0	58	273.332	5	↓ MOL2 SDF SMILES Flexibase

37829594

Analogs

59054953
59054955
36532837
36532836

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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)	2.69	10.17	-54.76	0	4	-1	60	286.351	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.24	-13.91	1	4	0	58	287.359	6	↓ MOL2 SDF SMILES Flexibase

37829595

Analogs

59054953
59054955
36532837
36532836

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)	2.69	10.24	-51.12	0	4	-1	60	286.351	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.24	-9.68	1	4	0	58	287.359	6	↓ MOL2 SDF SMILES Flexibase

37829596

Analogs

59054953
59054955
36532837
36532836

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)	2.69	10.24	-50.06	0	4	-1	60	286.351	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.25	-8.99	1	4	0	58	287.359	6	↓ MOL2 SDF SMILES Flexibase

37829597

Analogs

59054953
59054955
36532837
36532836

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)	2.69	10.18	-56.24	0	4	-1	60	286.351	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.22	-14.13	1	4	0	58	287.359	6	↓ MOL2 SDF SMILES Flexibase

37829861

Analogs

48820404
48820407
48820410
48820413
35148624

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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	9.2	-47.93	0	4	-1	60	337.193	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	7.64	-10.33	1	4	0	58	338.201	5	↓ MOL2 SDF SMILES Flexibase

37829862

Analogs

48820404
48820407
48820410
48820413
35148624

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)	2.54	9.46	-52	0	4	-1	60	337.193	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	7.48	-9.52	1	4	0	58	338.201	5	↓ MOL2 SDF SMILES Flexibase

37829863

Analogs

48820404
48820407
48820410
48820413
35148624

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)	2.54	9.24	-48.43	0	4	-1	60	337.193	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	7.25	-8.11	1	4	0	58	338.201	5	↓ MOL2 SDF SMILES Flexibase

37829864

Analogs

48820404
48820407
48820410
48820413
35148624

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)	2.54	9.26	-52.31	0	4	-1	60	337.193	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	7.52	-11.3	1	4	0	58	338.201	5	↓ MOL2 SDF SMILES Flexibase

37829937

Analogs

59054953
59054955
36532834
36532832

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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)	2.23	9.41	-54.98	0	4	-1	60	272.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.47	-14.12	1	4	0	58	273.332	5	↓ MOL2 SDF SMILES Flexibase

37829938

Analogs

59054953
59054955
36532834
36532832

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)	2.23	9.47	-51.06	0	4	-1	60	272.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.48	-9.8	1	4	0	58	273.332	5	↓ MOL2 SDF SMILES Flexibase

37829939

Analogs

59054953
59054955
36532834
36532832

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)	2.23	9.47	-50.24	0	4	-1	60	272.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.48	-9.1	1	4	0	58	273.332	5	↓ MOL2 SDF SMILES Flexibase

37829940

Analogs

59054953
59054955
36532834
36532832

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)	2.23	9.41	-55.8	0	4	-1	60	272.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.45	-14.36	1	4	0	58	273.332	5	↓ MOL2 SDF SMILES Flexibase

37833695

Analogs

39346866
39346868
39346870
39346872
35125675

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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)	1.79	9.46	-56.31	0	5	-1	70	288.323	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	7.54	-14.12	1	5	0	67	289.331	6	↓ MOL2 SDF SMILES Flexibase

37833696

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)	1.79	9.53	-52.1	0	5	-1	70	288.323	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	7.54	-10.32	1	5	0	67	289.331	6	↓ MOL2 SDF SMILES Flexibase

37833697

Analogs

39346866
39346868
39346870
39346872
35125675

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)	1.79	9.53	-51.35	0	5	-1	70	288.323	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	7.54	-9.75	1	5	0	67	289.331	6	↓ MOL2 SDF SMILES Flexibase

37833698

Analogs

39346866
39346868
39346870
39346872
35125675

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)	1.79	9.48	-52.84	0	5	-1	70	288.323	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	7.52	-13.05	1	5	0	67	289.331	6	↓ MOL2 SDF SMILES Flexibase

37833995

Analogs

36137319
36137322
4652569

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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)	3.06	9.7	-49.23	0	4	-1	60	327.187	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.76	-12.27	1	4	0	58	328.195	5	↓ MOL2 SDF SMILES Flexibase

37833996

Analogs

36137319
36137322
4652569

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)	3.06	9.76	-48.12	0	4	-1	60	327.187	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.77	-8.85	1	4	0	58	328.195	5	↓ MOL2 SDF SMILES Flexibase

37833997

Analogs

36137319
36137322
4652569

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)	3.06	9.76	-47.12	0	4	-1	60	327.187	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.77	-8.13	1	4	0	58	328.195	5	↓ MOL2 SDF SMILES Flexibase

37833998

Analogs

36137319
36137322
4652569

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)	3.06	9.7	-50.68	0	4	-1	60	327.187	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.74	-12.11	1	4	0	58	328.195	5	↓ MOL2 SDF SMILES Flexibase

37835668

Analogs

59054953
59054955
2571154
5428604

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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)	1.27	5.88	-54.62	1	5	-1	81	274.296	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.27	3.94	-14.81	2	5	0	78	275.304	5	↓ MOL2 SDF SMILES Flexibase

37835669

Analogs

59054953
59054955
2571154
5428604

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)	1.27	5.94	-50.28	1	5	-1	81	274.296	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.27	3.95	-10.49	2	5	0	78	275.304	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 580511
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 = 580511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=580511&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": "580511"        

    });
</script>

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