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)	2.90	5.67	-4.71	1	2	0	25	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	6.13	-29.39	2	2	1	26	187.266	2	↓ MOL2 SDF SMILES Flexibase

37187142

Analogs

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Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]pyridin-3-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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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)	2.90	5.25	-4.01	1	2	0	25	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.7	-30.05	2	2	1	26	187.266	2	↓ MOL2 SDF SMILES Flexibase

37187143

Analogs

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Popular Name: N-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]pyridin-3-amine N-[(1S,5R,6R)-6-bicyclo[3.2.0]he…

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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)	2.90	5.47	-3.99	1	2	0	25	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.92	-29.79	2	2	1	26	187.266	2	↓ MOL2 SDF SMILES Flexibase

37187144

Analogs

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Popular Name: N-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]pyridin-3-amine N-[(1S,5R,6S)-6-bicyclo[3.2.0]he…

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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)	2.90	5.35	-4.22	1	2	0	25	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.8	-29.11	2	2	1	26	187.266	2	↓ MOL2 SDF SMILES Flexibase

37275417

Analogs

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Popular Name: N3-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-N4,N4-dimethyl-pyridine-3,4-diamine N3-[(1R,5R,6R)-6-bicyclo[3.2.0]h…

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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)	2.93	7.3	-28.75	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37275419

Analogs

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Popular Name: N3-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-N4,N4-dimethyl-pyridine-3,4-diamine N3-[(1R,5R,6S)-6-bicyclo[3.2.0]h…

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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)	2.93	6.89	-29.65	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37275421

Analogs

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Popular Name: N3-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-N4,N4-dimethyl-pyridine-3,4-diamine N3-[(1S,5R,6R)-6-bicyclo[3.2.0]h…

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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)	2.93	7.1	-29.45	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37275423

Analogs

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Popular Name: N3-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-N4,N4-dimethyl-pyridine-3,4-diamine N3-[(1S,5R,6S)-6-bicyclo[3.2.0]h…

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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)	2.93	6.98	-28.53	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37275661

Analogs

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Popular Name: N3-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2-methoxy-N4,N4-dimethyl-pyridine-3,4-diamine N3-[(1R,5R,6R)-6-bicyclo[3.2.0]h…

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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)	3.11	6.45	-27.85	2	4	1	39	260.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	5.59	-4.04	1	4	0	37	259.353	4	↓ MOL2 SDF SMILES Flexibase

37275663

Analogs

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Popular Name: N3-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-2-methoxy-N4,N4-dimethyl-pyridine-3,4-diamine N3-[(1R,5R,6S)-6-bicyclo[3.2.0]h…

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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)	3.11	6.1	-28.08	2	4	1	39	260.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	5.24	-3.72	1	4	0	37	259.353	4	↓ MOL2 SDF SMILES Flexibase

37275665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N3-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2-methoxy-N4,N4-dimethyl-pyridine-3,4-diamine N3-[(1S,5R,6R)-6-bicyclo[3.2.0]h…

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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)	3.11	6.31	-27.85	2	4	1	39	260.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	5.46	-3.93	1	4	0	37	259.353	4	↓ MOL2 SDF SMILES Flexibase

37275667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N3-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-2-methoxy-N4,N4-dimethyl-pyridine-3,4-diamine N3-[(1S,5R,6S)-6-bicyclo[3.2.0]h…

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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)	3.11	6.23	-27.77	2	4	1	39	260.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	5.37	-4	1	4	0	37	259.353	4	↓ MOL2 SDF SMILES Flexibase

37282968

Analogs

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Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-6-(2-methoxyethoxy)pyridin-3-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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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)	3.19	4.34	-7.05	1	4	0	43	260.337	6	↓ MOL2 SDF SMILES Flexibase

37282969

Analogs

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Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-6-(2-methoxyethoxy)pyridin-3-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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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)	3.19	3.91	-6.36	1	4	0	43	260.337	6	↓ MOL2 SDF SMILES Flexibase

37282970

Analogs

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Popular Name: N-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-6-(2-methoxyethoxy)pyridin-3-amine N-[(1S,5R,6R)-6-bicyclo[3.2.0]he…

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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)	3.19	4.13	-6.32	1	4	0	43	260.337	6	↓ MOL2 SDF SMILES Flexibase

37282971

Analogs

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Popular Name: N-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-6-(2-methoxyethoxy)pyridin-3-amine N-[(1S,5R,6S)-6-bicyclo[3.2.0]he…

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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)	3.19	4.02	-6.45	1	4	0	43	260.337	6	↓ MOL2 SDF SMILES Flexibase

37283645

Analogs

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Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2-chloro-pyridin-3-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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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	6.2	-5.36	1	2	0	25	220.703	2	↓ MOL2 SDF SMILES Flexibase

37283646

Analogs

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Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-2-chloro-pyridin-3-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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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	5.78	-5.22	1	2	0	25	220.703	2	↓ MOL2 SDF SMILES Flexibase

37283647

Analogs

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Popular Name: N-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2-chloro-pyridin-3-amine N-[(1S,5R,6R)-6-bicyclo[3.2.0]he…

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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	6	-5.51	1	2	0	25	220.703	2	↓ MOL2 SDF SMILES Flexibase

37283648

Analogs

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Popular Name: N-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-2-chloro-pyridin-3-amine N-[(1S,5R,6S)-6-bicyclo[3.2.0]he…

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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	5.87	-4.89	1	2	0	25	220.703	2	↓ MOL2 SDF SMILES Flexibase

37283862

Analogs

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Popular Name: N5-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-dimethyl-pyridine-2,5-diamine N5-[(1R,5R,6R)-6-bicyclo[3.2.0]h…

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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	7.61	-24.98	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37283863

Analogs

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Popular Name: N5-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-dimethyl-pyridine-2,5-diamine N5-[(1R,5R,6S)-6-bicyclo[3.2.0]h…

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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	7.19	-25.65	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37283864

Analogs

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Popular Name: N5-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-dimethyl-pyridine-2,5-diamine N5-[(1S,5R,6R)-6-bicyclo[3.2.0]h…

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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	7.41	-25.37	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37283865

Analogs

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Popular Name: N5-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-dimethyl-pyridine-2,5-diamine N5-[(1S,5R,6S)-6-bicyclo[3.2.0]h…

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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	7.29	-24.79	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37293236

Analogs

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Popular Name: N5-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-diethyl-pyridine-2,5-diamine N5-[(1R,5R,6R)-6-bicyclo[3.2.0]h…

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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)	4.10	9.5	-24.47	2	3	1	29	258.389	5	↓ MOL2 SDF SMILES Flexibase

37293237

Analogs

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Popular Name: N5-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-diethyl-pyridine-2,5-diamine N5-[(1R,5R,6S)-6-bicyclo[3.2.0]h…

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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)	4.10	9.08	-25.16	2	3	1	29	258.389	5	↓ MOL2 SDF SMILES Flexibase

37293238

Analogs

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Popular Name: N5-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-diethyl-pyridine-2,5-diamine N5-[(1S,5R,6R)-6-bicyclo[3.2.0]h…

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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)	4.10	9.29	-24.83	2	3	1	29	258.389	5	↓ MOL2 SDF SMILES Flexibase

37293239

Analogs

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Popular Name: N5-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-diethyl-pyridine-2,5-diamine N5-[(1S,5R,6S)-6-bicyclo[3.2.0]h…

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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)	4.10	9.18	-24.21	2	3	1	29	258.389	5	↓ MOL2 SDF SMILES Flexibase

37294140

Analogs

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Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2-ethoxy-pyridin-3-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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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)	3.46	5.22	-4.9	1	3	0	34	230.311	4	↓ MOL2 SDF SMILES Flexibase

37294141

Analogs

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Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-2-ethoxy-pyridin-3-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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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)	3.46	4.81	-4.74	1	3	0	34	230.311	4	↓ MOL2 SDF SMILES Flexibase

37294142

Analogs

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Popular Name: N-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2-ethoxy-pyridin-3-amine N-[(1S,5R,6R)-6-bicyclo[3.2.0]he…

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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)	3.46	5.02	-5.01	1	3	0	34	230.311	4	↓ MOL2 SDF SMILES Flexibase

37294143

Analogs

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Popular Name: N-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-2-ethoxy-pyridin-3-amine N-[(1S,5R,6S)-6-bicyclo[3.2.0]he…

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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)	3.46	4.9	-4.57	1	3	0	34	230.311	4	↓ MOL2 SDF SMILES Flexibase

37294345

Analogs

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Popular Name: N3-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-dimethyl-pyridine-2,3-diamine N3-[(1R,5R,6R)-6-bicyclo[3.2.0]h…

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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)	3.13	8.02	-25.92	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37294346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N3-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-dimethyl-pyridine-2,3-diamine N3-[(1R,5R,6S)-6-bicyclo[3.2.0]h…

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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)	3.13	7.58	-26.47	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37294347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N3-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-dimethyl-pyridine-2,3-diamine N3-[(1S,5R,6R)-6-bicyclo[3.2.0]h…

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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)	3.13	7.79	-26.12	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37294348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N3-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-N2,N2-dimethyl-pyridine-2,3-diamine N3-[(1S,5R,6S)-6-bicyclo[3.2.0]h…

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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)	3.13	7.7	-25.8	2	3	1	29	230.335	3	↓ MOL2 SDF SMILES Flexibase

37301331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2-methoxy-pyridin-3-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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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	4.29	-5.03	1	3	0	34	216.284	3	↓ MOL2 SDF SMILES Flexibase

37301333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-2-methoxy-pyridin-3-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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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	3.87	-4.82	1	3	0	34	216.284	3	↓ MOL2 SDF SMILES Flexibase

37301335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-2-methoxy-pyridin-3-amine N-[(1S,5R,6R)-6-bicyclo[3.2.0]he…

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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	4.08	-5.1	1	3	0	34	216.284	3	↓ MOL2 SDF SMILES Flexibase

37301337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-2-methoxy-pyridin-3-amine N-[(1S,5R,6S)-6-bicyclo[3.2.0]he…

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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	3.96	-4.65	1	3	0	34	216.284	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 544836
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 = 544836 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=544836&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": "544836"        

    });
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