ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

43608367

Analogs

43608369

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-2-furyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methyl]propan-1-amine N-[(S)-2-furyl(5,6,7,8-tetrahydr…

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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)	4.99	9.95	-33.87	2	2	1	30	290.452	5	↓ MOL2 SDF SMILES Flexibase

43608369

Analogs

43608367

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-2-furyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methyl]propan-1-amine N-[(R)-2-furyl(5,6,7,8-tetrahydr…

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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)	4.99	9.95	-34.03	2	2	1	30	290.452	5	↓ MOL2 SDF SMILES Flexibase

43608977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-methyl-2-furyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (5-methyl-2-furyl)-(5,6,7,8-tetr…

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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)	4.45	9.14	-7.21	0	2	0	30	260.358	2	↓ MOL2 SDF SMILES Flexibase

9707302

Analogs

9707303
9707298
9707299
9707300
9707301

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)	4.34	0.98	-15.84	1	8	0	99	469.563	7	↓ MOL2 SDF SMILES Flexibase

9707303

Analogs

9707298
9707299
9707300
9707301
9707302

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)	4.34	1.04	-15.9	1	8	0	99	469.563	7	↓ MOL2 SDF SMILES Flexibase

10498043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4,6-dimethoxypyrimidin-2-yl)carbamoylmethyl (4,6-dimethoxypyrimidin-2-yl)car…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.55	-2.02	-12.17	1	8	0	99	391.449	7	↓ MOL2 SDF SMILES Flexibase

10498044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)methyl (1,3-dimethyl-2,6-dioxo-pyrimidi…

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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)	2.70	0.9	-11.46	0	6	0	70	348.424	4	↓ MOL2 SDF SMILES Flexibase

40236033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(5-bromo-2-thienyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (R)-(5-bromo-2-thienyl)-(5,6,7,8…

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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	7.97	-3.17	2	1	0	26	342.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	8.31	-43.32	3	1	1	28	343.335	2	↓ MOL2 SDF SMILES Flexibase

40236034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-bromo-2-thienyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (S)-(5-bromo-2-thienyl)-(5,6,7,8…

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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	7.97	-3.32	2	1	0	26	342.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	8.31	-43.46	3	1	1	28	343.335	2	↓ MOL2 SDF SMILES Flexibase

35368419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,5-dimethylphenyl)-(5,6,7,8-te…

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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	11.46	-6.86	0	1	0	17	284.424	2	↓ MOL2 SDF SMILES Flexibase

35368475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,5-difluorophenyl)-(5,6,7,8-te…

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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)	5.23	9.92	-7.77	0	1	0	17	292.35	2	↓ MOL2 SDF SMILES Flexibase

35368506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl-(2,4,6-trimethylphenyl)methanone 5,6,7,8-tetrahydro-4H-cyclohepta…

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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)	6.17	12.06	-6.96	0	1	0	17	298.451	2	↓ MOL2 SDF SMILES Flexibase

35368551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-fluorophenyl)-(5,6,7,8-tetrah…

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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	9.83	-5.56	0	1	0	17	274.36	2	↓ MOL2 SDF SMILES Flexibase

35368563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,4-difluorophenyl)-(5,6,7,8-te…

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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)	5.23	9.92	-7.93	0	1	0	17	292.35	2	↓ MOL2 SDF SMILES Flexibase

35368647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,4-dimethylphenyl)-(5,6,7,8-te…

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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	11.46	-6.68	0	1	0	17	284.424	2	↓ MOL2 SDF SMILES Flexibase

35368687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-propylphenyl)-(5,6,7,8-tetrah…

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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)	6.28	11.99	-6.64	0	1	0	17	298.451	4	↓ MOL2 SDF SMILES Flexibase

35368754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-iodophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-iodophenyl)-(5,6,7,8-tetrahyd…

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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)	6.06	10.87	-5.08	0	1	0	17	382.266	2	↓ MOL2 SDF SMILES Flexibase

35368768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3,4-difluorophenyl)-(5,6,7,8-te…

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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)	5.23	9.89	-4.92	0	1	0	17	292.35	2	↓ MOL2 SDF SMILES Flexibase

35368782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone phenyl(5,6,7,8-tetrahydro-4H-cyc…

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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)	4.97	9.76	-7.35	0	1	0	17	256.37	2	↓ MOL2 SDF SMILES Flexibase

35368790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-chlorophenyl)-(5,6,7,8-tetrah…

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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)	5.65	10.28	-5.36	0	1	0	17	290.815	2	↓ MOL2 SDF SMILES Flexibase

35368801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-bromophenyl)-(5,6,7,8-tetrahy…

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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)	5.78	10.39	-5.23	0	1	0	17	335.266	2	↓ MOL2 SDF SMILES Flexibase

35368812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-ethylphenyl)-(5,6,7,8-tetrahy…

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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)	5.89	11.21	-6.73	0	1	0	17	284.424	3	↓ MOL2 SDF SMILES Flexibase

35368826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-ethoxyphenyl)-(5,6,7,8-tetrah…

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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)	5.41	10.1	-6.78	0	2	0	26	300.423	4	↓ MOL2 SDF SMILES Flexibase

35368839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-methoxyphenyl)-(5,6,7,8-tetra…

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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)	5.03	9.16	-7.06	0	2	0	26	286.396	3	↓ MOL2 SDF SMILES Flexibase

35368860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-dihydrobenzofuran-5-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone 2,3-dihydrobenzofuran-5-yl(5,6,7…

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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	9.62	-7.72	0	2	0	26	298.407	2	↓ MOL2 SDF SMILES Flexibase

35368876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl-(2,4,6-trifluorophenyl)methanone 5,6,7,8-tetrahydro-4H-cyclohepta…

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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)	5.32	10.4	-6.58	0	1	0	17	310.34	2	↓ MOL2 SDF SMILES Flexibase

35368957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(2-thienyl)methanone 5,6,7,8-tetrahydro-4H-cyclohepta…

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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	9.11	-7	0	1	0	17	262.399	2	↓ MOL2 SDF SMILES Flexibase

35368967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-methyl-2-thienyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (5-methyl-2-thienyl)-(5,6,7,8-te…

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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	9.93	-7.1	0	1	0	17	276.426	2	↓ MOL2 SDF SMILES Flexibase

35368982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone p-tolyl(5,6,7,8-tetrahydro-4H-cy…

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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)	5.42	10.44	-7.11	0	1	0	17	270.397	2	↓ MOL2 SDF SMILES Flexibase

35369002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-ethyl-2-thienyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (5-ethyl-2-thienyl)-(5,6,7,8-tet…

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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)	5.67	10.71	-6.64	0	1	0	17	290.453	3	↓ MOL2 SDF SMILES Flexibase

35369018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-thienyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (5-chloro-2-thienyl)-(5,6,7,8-te…

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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)	5.67	9.74	-4.64	0	1	0	17	296.844	2	↓ MOL2 SDF SMILES Flexibase

35369032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: indan-5-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone indan-5-yl(5,6,7,8-tetrahydro-4H…

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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)	5.39	11.67	-7.37	0	1	0	17	296.435	2	↓ MOL2 SDF SMILES Flexibase

35369137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-indol-3-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone 1H-indol-3-yl(5,6,7,8-tetrahydro…

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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)	5.12	9.91	-11.98	1	2	0	33	295.407	2	↓ MOL2 SDF SMILES Flexibase

35369165

Analogs

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Popular Name: 1H-pyrrolo[2,3-b]pyridin-3-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone 1H-pyrrolo[2,3-b]pyridin-3-yl(5,…

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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)	4.22	9.16	-11.05	1	3	0	46	296.395	2	↓ MOL2 SDF SMILES Flexibase

35369195

Analogs

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Popular Name: (2,5-dimethyl-3-thienyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,5-dimethyl-3-thienyl)-(5,6,7,…

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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	10.31	-7.13	0	1	0	17	290.453	2	↓ MOL2 SDF SMILES Flexibase

35369244

Analogs

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Popular Name: (5-fluoro-2-methoxy-phenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (5-fluoro-2-methoxy-phenyl)-(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)	5.12	10.43	-8.76	0	2	0	26	304.386	3	↓ MOL2 SDF SMILES Flexibase

35369271

Analogs

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Popular Name: (1-methylpyrazol-4-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (1-methylpyrazol-4-yl)-(5,6,7,8-…

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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)	3.35	7.66	-8.57	0	3	0	35	260.362	2	↓ MOL2 SDF SMILES Flexibase

35369292

Analogs

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Popular Name: (5-iodo-2-methoxy-phenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (5-iodo-2-methoxy-phenyl)-(5,6,7…

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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)	6.04	11.45	-8.31	0	2	0	26	412.292	3	↓ MOL2 SDF SMILES Flexibase

35369315

Analogs

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Popular Name: (3-chloro-4-methoxy-phenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3-chloro-4-methoxy-phenyl)-(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)	5.64	9.71	-6.53	0	2	0	26	320.841	3	↓ MOL2 SDF SMILES Flexibase

35369337

Analogs

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Popular Name: (3-bromo-4-methoxy-phenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3-bromo-4-methoxy-phenyl)-(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)	5.77	9.82	-6.49	0	2	0	26	365.292	3	↓ MOL2 SDF SMILES Flexibase

35369353

Analogs

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Popular Name: (5-bromo-2-methoxy-phenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (5-bromo-2-methoxy-phenyl)-(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)	5.77	10.97	-8.47	0	2	0	26	365.292	3	↓ MOL2 SDF SMILES Flexibase

35369377

Analogs

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Popular Name: (3,4-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3,4-dimethylphenyl)-(5,6,7,8-te…

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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	10.99	-7.38	0	1	0	17	284.424	2	↓ MOL2 SDF SMILES Flexibase

35369407

Analogs

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Popular Name: benzothiophen-3-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone benzothiophen-3-yl(5,6,7,8-tetra…

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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)	5.87	11.12	-8.91	0	1	0	17	312.459	2	↓ MOL2 SDF SMILES Flexibase

35369466

Analogs

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Popular Name: 4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1H-pyrrole-2-carboxylic 4-(5,6,7,8-tetrahydro-4H-cyclohe…

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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)	3.63	8.24	-50.2	1	4	-1	73	288.348	3	↓ MOL2 SDF SMILES Flexibase

35369482

Analogs

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Popular Name: 1-methyl-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrole-2-carboxylic 1-methyl-4-(5,6,7,8-tetrahydro-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)	3.70	9.87	-46.75	0	4	-1	62	302.375	3	↓ MOL2 SDF SMILES Flexibase

35369688

Analogs

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Popular Name: 2-(1H-imidazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone 2-(1H-imidazol-2-yl)-1-(5,6,7,8-…

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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)	2.94	7.71	-13.73	1	3	0	46	260.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	7.97	-33.87	2	3	1	47	261.37	3	↓ MOL2 SDF SMILES Flexibase

35369791

Analogs

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Popular Name: (3,4-dichlorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3,4-dichlorophenyl)-(5,6,7,8-te…

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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)	6.26	10.73	-4.32	0	1	0	17	325.26	2	↓ MOL2 SDF SMILES Flexibase

35497434

Analogs

35497436

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methana (1S)-1-(2,5-dimethyl-3-thienyl)-…

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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	10.56	-36.01	2	1	1	17	306.52	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	9.74	-3.53	1	1	0	12	305.512	3	↓ MOL2 SDF SMILES Flexibase

35497436

Analogs

35497434

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Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methana (1R)-1-(2,5-dimethyl-3-thienyl)-…

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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	10.92	-36.86	2	1	1	17	306.52	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	9.65	-3.87	1	1	0	12	305.512	3	↓ MOL2 SDF SMILES Flexibase

35497974

Analogs

35497976

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Popular Name: (1R)-1-(5-chloro-2-thienyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (1R)-1-(5-chloro-2-thienyl)-N-me…

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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	9.95	-37.72	2	1	1	17	312.911	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	8.62	-3.29	1	1	0	12	311.903	3	↓ MOL2 SDF SMILES Flexibase

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