ZINC 12

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)	2.71	6.39	-45.3	3	3	1	40	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.98	-3.01	2	3	0	38	268.788	4	↓ MOL2 SDF SMILES Flexibase

52857110

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]aniline 2-(aminomethyl)-4-chloro-N-methy…

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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)	2.71	6.2	-45.64	3	3	1	40	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.78	-2.11	2	3	0	38	268.788	4	↓ MOL2 SDF SMILES Flexibase

52858532

Analogs

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Popular Name: 5-chloro-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzenecarbothioamide 5-chloro-2-[methyl-[[(2S)-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)	3.33	7.53	-6.99	2	3	0	38	298.839	4	↓ MOL2 SDF SMILES Flexibase

52858533

Analogs

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Popular Name: 5-chloro-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]benzenecarbothioamide 5-chloro-2-[methyl-[[(2R)-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)	3.33	7.54	-8.03	2	3	0	38	298.839	4	↓ MOL2 SDF SMILES Flexibase

52858972

Analogs

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Popular Name: 5-chloro-2-[[(2S)-tetrahydropyran-2-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(2S)-tetrahydropyra…

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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)	3.08	4.97	-10.38	3	3	0	47	284.812	4	↓ MOL2 SDF SMILES Flexibase

52858973

Analogs

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Popular Name: 5-chloro-2-[[(2R)-tetrahydropyran-2-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(2R)-tetrahydropyra…

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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)	3.08	5.02	-12.04	3	3	0	47	284.812	4	↓ MOL2 SDF SMILES Flexibase

52859661

Analogs

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Popular Name: 5-chloro-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzonitrile 5-chloro-2-[methyl-[[(2S)-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)	3.28	8.69	-4.82	0	3	0	36	264.756	3	↓ MOL2 SDF SMILES Flexibase

52859662

Analogs

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Popular Name: 5-chloro-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]benzonitrile 5-chloro-2-[methyl-[[(2R)-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)	3.28	8.38	-5.12	0	3	0	36	264.756	3	↓ MOL2 SDF SMILES Flexibase

52860115

Analogs

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Popular Name: 5-chloro-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzamidine 5-chloro-2-[methyl-[[(2S)-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)	1.91	6.03	-31.76	4	4	1	64	282.795	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	6.92	-3.25	3	4	0	62	281.787	4	↓ MOL2 SDF SMILES Flexibase

52860621

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzamidine 5-chloro-N'-hydroxy-2-[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)	1.84	5.88	-4.52	3	5	0	71	297.786	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.02	-29.53	4	5	1	73	298.794	4	↓ MOL2 SDF SMILES Flexibase

52860622

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]benzamidine 5-chloro-N'-hydroxy-2-[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)	1.84	5.87	-4.44	3	5	0	71	297.786	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.83	-30.18	4	5	1	73	298.794	4	↓ MOL2 SDF SMILES Flexibase

52904976

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzamidine 2-chloro-N'-hydroxy-6-[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)	1.82	4.47	-6.35	3	5	0	71	297.786	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	4.57	-26.32	4	5	1	73	298.794	4	↓ MOL2 SDF SMILES Flexibase

52904978

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]benzamidine 2-chloro-N'-hydroxy-6-[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)	1.82	4.38	-5.99	3	5	0	71	297.786	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	4.13	-26.48	4	5	1	73	298.794	4	↓ MOL2 SDF SMILES Flexibase

52905485

Analogs

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Popular Name: 2-chloro-6-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzamidine 2-chloro-6-[methyl-[[(2S)-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)	1.89	5.59	-28.1	4	4	1	64	282.795	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	5.51	-5.2	3	4	0	62	281.787	4	↓ MOL2 SDF SMILES Flexibase

52905887

Analogs

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Popular Name: 2-chloro-6-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzenecarbothioamide 2-chloro-6-[methyl-[[(2S)-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)	3.30	7.3	-10.24	2	3	0	38	298.839	4	↓ MOL2 SDF SMILES Flexibase

52905888

Analogs

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Popular Name: 2-chloro-6-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]benzenecarbothioamide 2-chloro-6-[methyl-[[(2R)-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)	3.30	7.33	-9.67	2	3	0	38	298.839	4	↓ MOL2 SDF SMILES Flexibase

52907323

Analogs

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Popular Name: 2-chloro-6-[[(2S)-tetrahydropyran-2-yl]methylamino]benzenecarbothioamide 2-chloro-6-[[(2S)-tetrahydropyra…

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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	4.87	-11.16	3	3	0	47	284.812	4	↓ MOL2 SDF SMILES Flexibase

52907325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(2R)-tetrahydropyran-2-yl]methylamino]benzenecarbothioamide 2-chloro-6-[[(2R)-tetrahydropyra…

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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	4.93	-12.69	3	3	0	47	284.812	4	↓ MOL2 SDF SMILES Flexibase

60533416

Analogs

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Popular Name: 4-methyl-3-nitro-N-[[(2S)-tetrahydropyran-2-yl]methyl]aniline 4-methyl-3-nitro-N-[[(2S)-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)	3.01	6.53	-7.65	1	5	0	67	250.298	4	↓ MOL2 SDF SMILES Flexibase

60533422

Analogs

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Popular Name: 4-methyl-3-nitro-N-[[(2R)-tetrahydropyran-2-yl]methyl]aniline 4-methyl-3-nitro-N-[[(2R)-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)	3.01	6.58	-7.6	1	5	0	67	250.298	4	↓ MOL2 SDF SMILES Flexibase

62656089

Analogs

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Popular Name: 2-fluoro-N-[[(2S)-tetrahydropyran-2-yl]methyl]-5-(trifluoromethyl)aniline 2-fluoro-N-[[(2S)-tetrahydropyra…

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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)	3.66	6.3	-3.33	1	2	0	21	277.261	4	↓ MOL2 SDF SMILES Flexibase

62656095

Analogs

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Popular Name: 2-fluoro-N-[[(2R)-tetrahydropyran-2-yl]methyl]-5-(trifluoromethyl)aniline 2-fluoro-N-[[(2R)-tetrahydropyra…

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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)	3.66	6.35	-3.35	1	2	0	21	277.261	4	↓ MOL2 SDF SMILES Flexibase

62785431

Analogs

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Popular Name: 4-chloro-2-[[(2S)-tetrahydropyran-2-yl]methylamino]benzonitrile 4-chloro-2-[[(2S)-tetrahydropyra…

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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)	3.04	6.1	-5.11	1	3	0	45	250.729	3	↓ MOL2 SDF SMILES Flexibase

62785432

Analogs

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Popular Name: 4-chloro-2-[[(2R)-tetrahydropyran-2-yl]methylamino]benzonitrile 4-chloro-2-[[(2R)-tetrahydropyra…

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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)	3.04	6.16	-5.11	1	3	0	45	250.729	3	↓ MOL2 SDF SMILES Flexibase

62786905

Analogs

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Popular Name: 2-(aminomethyl)-5-chloro-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]aniline 2-(aminomethyl)-5-chloro-N-methy…

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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)	2.71	6.39	-47.55	3	3	1	40	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.98	-3.41	2	3	0	38	268.788	4	↓ MOL2 SDF SMILES Flexibase

62786906

Analogs

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Popular Name: 2-(aminomethyl)-5-chloro-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]aniline 2-(aminomethyl)-5-chloro-N-methy…

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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)	2.71	6.19	-48.13	3	3	1	40	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.77	-2.47	2	3	0	38	268.788	4	↓ MOL2 SDF SMILES Flexibase

62787432

Analogs

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Popular Name: 4-chloro-2-[[(2S)-tetrahydropyran-2-yl]methylamino]benzoic 4-chloro-2-[[(2S)-tetrahydropyra…

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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)	3.37	6.52	-46.13	1	4	-1	61	268.72	4	↓ MOL2 SDF SMILES Flexibase

62787433

Analogs

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Popular Name: 4-chloro-2-[[(2R)-tetrahydropyran-2-yl]methylamino]benzoic 4-chloro-2-[[(2R)-tetrahydropyra…

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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)	3.37	6.56	-46.69	1	4	-1	61	268.72	4	↓ MOL2 SDF SMILES Flexibase

62787596

Analogs

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Popular Name: 4-chloro-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzoic 4-chloro-2-[methyl-[[(2S)-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)	3.62	9.16	-46.38	0	4	-1	53	282.747	4	↓ MOL2 SDF SMILES Flexibase

62787597

Analogs

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Popular Name: 4-chloro-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]benzoic 4-chloro-2-[methyl-[[(2R)-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)	3.62	9.17	-45.27	0	4	-1	53	282.747	4	↓ MOL2 SDF SMILES Flexibase

62788196

Analogs

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Popular Name: 4-chloro-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzenecarbothioamide 4-chloro-2-[methyl-[[(2S)-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)	3.33	7.53	-8.4	2	3	0	38	298.839	4	↓ MOL2 SDF SMILES Flexibase

62788197

Analogs

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Popular Name: 4-chloro-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]benzenecarbothioamide 4-chloro-2-[methyl-[[(2R)-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)	3.33	7.54	-9.5	2	3	0	38	298.839	4	↓ MOL2 SDF SMILES Flexibase

62788404

Analogs

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Popular Name: 4-chloro-2-[[(2S)-tetrahydropyran-2-yl]methylamino]benzenecarbothioamide 4-chloro-2-[[(2S)-tetrahydropyra…

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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)	3.08	4.96	-11.29	3	3	0	47	284.812	4	↓ MOL2 SDF SMILES Flexibase

62788405

Analogs

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Popular Name: 4-chloro-2-[[(2R)-tetrahydropyran-2-yl]methylamino]benzenecarbothioamide 4-chloro-2-[[(2R)-tetrahydropyra…

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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)	3.08	5.01	-9.56	3	3	0	47	284.812	4	↓ MOL2 SDF SMILES Flexibase

62788878

Analogs

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Popular Name: 4-chloro-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzamidine 4-chloro-2-[methyl-[[(2S)-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)	1.91	6.04	-33.86	4	4	1	64	282.795	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	6.92	-4.11	3	4	0	62	281.787	4	↓ MOL2 SDF SMILES Flexibase

62789435

Analogs

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Popular Name: 4-chloro-N'-hydroxy-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzamidine 4-chloro-N'-hydroxy-2-[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)	1.84	5.88	-5.26	3	5	0	71	297.786	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.98	-31.89	4	5	1	73	298.794	4	↓ MOL2 SDF SMILES Flexibase

62789436

Analogs

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Popular Name: 4-chloro-N'-hydroxy-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]benzamidine 4-chloro-N'-hydroxy-2-[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)	1.84	5.86	-5.09	3	5	0	71	297.786	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.82	-32.56	4	5	1	73	298.794	4	↓ MOL2 SDF SMILES Flexibase

62789974

Analogs

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Popular Name: 4-chloro-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzonitrile 4-chloro-2-[methyl-[[(2S)-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)	3.28	8.69	-4.32	0	3	0	36	264.756	3	↓ MOL2 SDF SMILES Flexibase

62789975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]benzonitrile 4-chloro-2-[methyl-[[(2R)-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)	3.28	8.39	-4.62	0	3	0	36	264.756	3	↓ MOL2 SDF SMILES Flexibase

62793010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-2-chloro-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]aniline 4-(aminomethyl)-2-chloro-N-methy…

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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)	2.71	6.17	-48.06	3	3	1	40	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.77	-2.6	2	3	0	38	268.788	4	↓ MOL2 SDF SMILES Flexibase

62793011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-2-chloro-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]aniline 4-(aminomethyl)-2-chloro-N-methy…

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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)	2.71	6.1	-47.77	3	3	1	40	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.7	-2.76	2	3	0	38	268.788	4	↓ MOL2 SDF SMILES Flexibase

62793726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]benzonitrile 3-chloro-4-[methyl-[[(2S)-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)	3.28	8.55	-4.34	0	3	0	36	264.756	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6397
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 = 6397 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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', {
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