ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20358403

Analogs

19882370

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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)	5.31	10.44	-9.15	0	4	0	43	383.875	4	↓ MOL2 SDF SMILES Flexibase

20358915

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)	5.59	10.61	-10.28	0	4	0	43	401.865	5	↓ MOL2 SDF SMILES Flexibase

57996626

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)	4.28	8.25	-13.25	0	5	0	52	365.429	4	↓ MOL2 SDF SMILES Flexibase

57996630

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)	3.88	7.83	-13.15	0	5	0	52	351.402	4	↓ MOL2 SDF SMILES Flexibase

41666088

Analogs

9305713

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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)	4.03	10.62	-14.44	0	6	0	69	407.466	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	13.47	-49.16	1	6	1	70	408.474	6	↓ MOL2 SDF SMILES Flexibase

41666100

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)	4.21	10.55	-15.54	0	6	0	69	427.884	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	13.28	-46.61	1	6	1	70	428.892	6	↓ MOL2 SDF SMILES Flexibase

41666112

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)	3.75	10	-15.22	0	6	0	69	411.429	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	12.85	-55.32	1	6	1	70	412.437	6	↓ MOL2 SDF SMILES Flexibase

41666118

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)	4.26	10.46	-14.59	0	6	0	69	427.884	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	13.3	-54.34	1	6	1	70	428.892	6	↓ MOL2 SDF SMILES Flexibase

41666124

Analogs

13608245

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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)	3.23	9.12	-18.03	0	8	0	87	453.491	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	11.99	-56.39	1	8	1	89	454.499	8	↓ MOL2 SDF SMILES Flexibase

41666151

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)	4.87	11.06	-15.48	0	6	0	69	462.329	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.87	13.79	-51.2	1	6	1	70	463.337	6	↓ MOL2 SDF SMILES Flexibase

41666157

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)	4.87	10.9	-14.9	0	6	0	69	462.329	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.87	13.76	-57.36	1	6	1	70	463.337	6	↓ MOL2 SDF SMILES Flexibase

41666174

Analogs

9305713
20610184

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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)	4.14	10.98	-13.62	0	6	0	69	407.466	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	13.45	-45.71	1	6	1	70	408.474	6	↓ MOL2 SDF SMILES Flexibase

41666180

Analogs

9305713
20610184

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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)	4.14	10.82	-15.37	0	6	0	69	407.466	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	13.43	-48.77	1	6	1	70	408.474	6	↓ MOL2 SDF SMILES Flexibase

41666242

Analogs

9305713

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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)	3.58	9.94	-14.36	0	6	0	69	393.439	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	12.78	-49.08	1	6	1	70	394.447	6	↓ MOL2 SDF SMILES Flexibase

41666302

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)	3.64	9.23	-15.9	0	7	0	78	423.465	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	12.08	-52.53	1	7	1	79	424.473	7	↓ MOL2 SDF SMILES Flexibase

41666314

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)	3.59	9.36	-16.14	0	7	0	78	423.465	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	12.24	-45.45	1	7	1	79	424.473	7	↓ MOL2 SDF SMILES Flexibase

41666332

Analogs

9305713

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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)	4.41	11.49	-14.17	0	6	0	69	421.493	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.41	14.36	-48.89	1	6	1	70	422.501	7	↓ MOL2 SDF SMILES Flexibase

41666344

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)	4.59	11.47	-15.42	0	6	0	69	441.911	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	14.2	-46.24	1	6	1	70	442.919	7	↓ MOL2 SDF SMILES Flexibase

41666356

Analogs

9305713

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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)	4.12	10.87	-15.04	0	6	0	69	425.456	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	13.76	-54.98	1	6	1	70	426.464	7	↓ MOL2 SDF SMILES Flexibase

41666362

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)	4.63	11.34	-14.32	0	6	0	69	441.911	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.63	14.21	-53.96	1	6	1	70	442.919	7	↓ MOL2 SDF SMILES Flexibase

41666371

Analogs

13608245

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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)	3.60	10	-17.79	0	8	0	87	467.518	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	12.9	-56.11	1	8	1	89	468.526	9	↓ MOL2 SDF SMILES Flexibase

41666393

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)	5.24	11.98	-15.35	0	6	0	69	476.356	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	14.71	-50.76	1	6	1	70	477.364	7	↓ MOL2 SDF SMILES Flexibase

41666400

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)	5.24	11.78	-14.71	0	6	0	69	476.356	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	14.67	-56.97	1	6	1	70	477.364	7	↓ MOL2 SDF SMILES Flexibase

41666418

Analogs

9305713
20610182

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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)	4.52	11.88	-13.31	0	6	0	69	421.493	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	14.35	-45.46	1	6	1	70	422.501	7	↓ MOL2 SDF SMILES Flexibase

41666424

Analogs

9305713
20610182

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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)	4.52	11.71	-15.14	0	6	0	69	421.493	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	14.35	-48.52	1	6	1	70	422.501	7	↓ MOL2 SDF SMILES Flexibase

41666485

Analogs

9305713

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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)	3.96	10.82	-14.07	0	6	0	69	407.466	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	13.69	-48.83	1	6	1	70	408.474	7	↓ MOL2 SDF SMILES Flexibase

41666545

Analogs

9305713

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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)	4.01	10.11	-15.58	0	7	0	78	437.492	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	13	-52.2	1	7	1	79	438.5	8	↓ MOL2 SDF SMILES Flexibase

41666557

Analogs

9305713

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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)	3.97	10.29	-15.96	0	7	0	78	437.492	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	13.15	-45.07	1	7	1	79	438.5	8	↓ MOL2 SDF SMILES Flexibase

41666577

Analogs

9305713
13592861

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Popular Name: isopropyl isopropyl

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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)	4.77	12.26	-14.15	0	6	0	69	435.52	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.77	15.11	-48.64	1	6	1	70	436.528	7	↓ MOL2 SDF SMILES Flexibase

41666588

Analogs

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Popular Name: isopropyl isopropyl

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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	12.18	-15.31	0	6	0	69	455.938	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.95	14.91	-46.12	1	6	1	70	456.946	7	↓ MOL2 SDF SMILES Flexibase

41666600

Analogs

9305713

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Popular Name: isopropyl isopropyl

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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)	4.48	11.64	-14.95	0	6	0	69	439.483	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.48	14.48	-54.79	1	6	1	70	440.491	7	↓ MOL2 SDF SMILES Flexibase

41666607

Analogs

20412580

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Popular Name: isopropyl isopropyl

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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)	5.00	12.09	-14.33	0	6	0	69	455.938	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	14.93	-53.74	1	6	1	70	456.946	7	↓ MOL2 SDF SMILES Flexibase

41666612

Analogs

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Popular Name: isopropyl isopropyl

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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)	3.97	10.76	-17.8	0	8	0	87	481.545	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	13.62	-55.83	1	8	1	89	482.553	9	↓ MOL2 SDF SMILES Flexibase

41666636

Analogs

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Popular Name: isopropyl isopropyl

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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)	5.60	12.69	-15.27	0	6	0	69	490.383	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.60	15.42	-50.61	1	6	1	70	491.391	7	↓ MOL2 SDF SMILES Flexibase

41666643

Analogs

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Popular Name: isopropyl isopropyl

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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)	5.60	12.54	-14.71	0	6	0	69	490.383	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.60	15.39	-56.78	1	6	1	70	491.391	7	↓ MOL2 SDF SMILES Flexibase

41666662

Analogs

9305713

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	4.88	12.62	-13.3	0	6	0	69	435.52	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.88	15.08	-45.25	1	6	1	70	436.528	7	↓ MOL2 SDF SMILES Flexibase

41666668

Analogs

9305713

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	4.88	12.46	-15.09	0	6	0	69	435.52	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.88	15.06	-48.26	1	6	1	70	436.528	7	↓ MOL2 SDF SMILES Flexibase

41666725

Analogs

9305713
13592861

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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	11.57	-14.18	0	6	0	69	421.493	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.32	14.41	-48.62	1	6	1	70	422.501	7	↓ MOL2 SDF SMILES Flexibase

41666785

Analogs

9305713

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	4.38	10.86	-15.62	0	7	0	78	451.519	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.38	13.71	-52.03	1	7	1	79	452.527	8	↓ MOL2 SDF SMILES Flexibase

41666797

Analogs

9305713
13592861

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	4.33	11	-15.93	0	7	0	78	451.519	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	13.86	-44.9	1	7	1	79	452.527	8	↓ MOL2 SDF SMILES Flexibase

41666812

Analogs

9305713

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.91	12.3	-13.95	0	6	0	69	435.52	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.91	15.18	-48.81	1	6	1	70	436.528	8	↓ MOL2 SDF SMILES Flexibase

41666825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	5.09	12.26	-15.27	0	6	0	69	455.938	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.09	15.01	-46.12	1	6	1	70	456.946	8	↓ MOL2 SDF SMILES Flexibase

41666837

Analogs

9305713

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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	-14.77	0	6	0	69	439.483	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	14.57	-54.9	1	6	1	70	440.491	8	↓ MOL2 SDF SMILES Flexibase

41666843

Analogs

9305713

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	5.14	12.13	-14.11	0	6	0	69	455.938	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.14	15.02	-53.9	1	6	1	70	456.946	8	↓ MOL2 SDF SMILES Flexibase

41666848

Analogs

13608245

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.11	10.82	-17.6	0	8	0	87	481.545	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	13.7	-55.96	1	8	1	89	482.553	10	↓ MOL2 SDF SMILES Flexibase

41666872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	5.74	12.77	-15.19	0	6	0	69	490.383	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.74	15.52	-50.58	1	6	1	70	491.391	8	↓ MOL2 SDF SMILES Flexibase

41666878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	5.74	12.59	-14.47	0	6	0	69	490.383	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.74	15.48	-56.89	1	6	1	70	491.391	8	↓ MOL2 SDF SMILES Flexibase

41666896

Analogs

9305713

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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)	5.02	12.68	-13.12	0	6	0	69	435.52	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.02	15.15	-45.34	1	6	1	70	436.528	8	↓ MOL2 SDF SMILES Flexibase

41666902

Analogs

9305713

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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)	5.02	12.51	-14.94	0	6	0	69	435.52	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.02	15.15	-48.35	1	6	1	70	436.528	8	↓ MOL2 SDF SMILES Flexibase

41666962

Analogs

9305713

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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)	4.46	11.63	-13.92	0	6	0	69	421.493	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	14.49	-48.7	1	6	1	70	422.501	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1487
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 = 1487 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1487&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": "1487"        

    });
</script>

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