ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

19166991

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOC3-1-E	Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	1.08	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	30	1.05	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	76	1.00	Binding ≤ 10μM
CP2C8-2-E	Cytochrome P450 2C8 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1200	0.83	ADME/T ≤ 10μM

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)	0.45	2.59	-41.74	4	2	1	40	137.206	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	2.79	-3.22	3	2	0	38	136.198	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	3.3	-39.84	4	2	1	43	137.206	3	↓ MOL2 SDF SMILES Flexibase

2564446

Analogs

3639353

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	320	0.70	Binding ≤ 10μM

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)	2.39	7.09	-35.19	2	1	1	17	174.267	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.05	-3.24	1	1	0	12	173.259	4	↓ MOL2 SDF SMILES Flexibase

3639353

Analogs

2564446

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	320	0.70	Binding ≤ 10μM

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)	2.39	7.1	-35.19	2	1	1	17	174.267	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.89	-3.16	1	1	0	12	173.259	4	↓ MOL2 SDF SMILES Flexibase

13492314

Analogs

36979365
36979369
36991739
36991740
36991741

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	900	0.60	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	900	0.60	Binding ≤ 10μM

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)	2.04	2.51	-8.38	2	2	0	32	187.242	2	↓ MOL2 SDF SMILES Flexibase

13492315

Analogs

36979365
36979369
36991739
36991740
36991741

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	900	0.60	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	900	0.60	Binding ≤ 10μM

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)	2.04	2.46	-7.25	2	2	0	32	187.242	2	↓ MOL2 SDF SMILES Flexibase

19167170

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOC3-1-E	Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.94	Binding ≤ 10μM
AOC3-1-E	Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic	Eukaryotes	65	0.91	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	9900	0.64	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	9900	0.64	Binding ≤ 10μM

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)	-0.54	0.31	-45.3	5	3	1	63	153.205	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	-0.62	-47.26	5	3	1	60	153.205	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	-0.25	-6.33	4	3	0	58	152.197	3	↓ MOL2 SDF SMILES Flexibase

19167960

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOC3-1-E	Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic	Eukaryotes	65	0.91	Binding ≤ 10μM
AOC3-1-E	Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.87	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	9800	0.64	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	9800	0.64	Binding ≤ 10μM

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)	-0.54	0.23	-45.42	5	3	1	63	153.205	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	-0.53	-47.55	5	3	1	60	153.205	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	-0.49	-6.18	4	3	0	58	152.197	3	↓ MOL2 SDF SMILES Flexibase

915

Analogs

29212975

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Popular Name: AMIFLAMINE AMIFLAMINE

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	800	0.61	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	800	0.61	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.62	Functional ≤ 10μM

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)	1.80	-0.94	-39.65	3	2	1	30	193.314	3	↓ MOL2 SDF SMILES Flexibase

29212975

Analogs

915

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Popular Name: DNC011518 DNC011518

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	800	0.61	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	800	0.61	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.62	Functional ≤ 10μM

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)	1.80	4.89	-40.89	3	2	1	31	193.314	3	↓ MOL2 SDF SMILES Flexibase

28651409

Analogs

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Popular Name: DNC007441 DNC007441

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	22	0.71	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	4580	0.50	Binding ≤ 10μM

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	7.4	-44.28	3	1	1	28	224.393	6	↓ MOL2 SDF SMILES Flexibase

53275068

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	4900	0.53	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	600	0.62	Binding ≤ 10μM

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)	2.35	6.34	-3.7	0	1	0	3	185.27	2	↓ MOL2 SDF SMILES Flexibase

6021006

Analogs

36778918
36778920
36779480
36779481
36779482

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Popular Name: DNC014051 DNC014051

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	3420	0.43	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	710	0.48	Binding ≤ 10μM

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)	2.97	-1.01	-44.03	3	2	1	36	242.342	5	↓ MOL2 SDF SMILES Flexibase

6036822

Analogs

36778918
36778920
36779480
36779481
36779482

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Popular Name: DNC014051 DNC014051

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	3420	0.43	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	710	0.48	Binding ≤ 10μM

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)	2.97	-1	-42.7	3	2	1	36	242.342	5	↓ MOL2 SDF SMILES Flexibase

1542534

Analogs

34095878

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	1100	0.60	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	28	0.76	Binding ≤ 10μM

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)	2.02	0.55	-51.67	3	1	1	27	198.236	4	↓ MOL2 SDF SMILES Flexibase

120715

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	3900	0.40	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	600	0.46	Binding ≤ 10μM

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)	2.78	2.23	-8.28	3	4	0	65	254.289	2	↓ MOL2 SDF SMILES Flexibase

120718

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	3900	0.40	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	600	0.46	Binding ≤ 10μM

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)	2.78	2.24	-8.49	3	4	0	65	254.289	2	↓ MOL2 SDF SMILES Flexibase

2585749

Analogs

12955193
33878394
33878440

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	6390	0.52	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	3850	0.54	Binding ≤ 10μM

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)	1.77	5.06	-45.74	2	2	1	26	210.322	2	↓ MOL2 SDF SMILES Flexibase

12955193

Analogs

33878394
33878440
2585749

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	6390	0.52	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	3850	0.54	Binding ≤ 10μM

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)	1.77	5.06	-45.68	2	2	1	26	210.322	2	↓ MOL2 SDF SMILES Flexibase

2585747

Analogs

2585750
2585751
14808347

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	2230	0.66	Binding ≤ 10μM

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)	1.72	5.77	-43.07	2	1	1	17	180.296	1	↓ MOL2 SDF SMILES Flexibase

14808347

Analogs

2585747

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	2230	0.66	Binding ≤ 10μM

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)	1.72	5.76	-43.07	2	1	1	17	180.296	1	↓ MOL2 SDF SMILES Flexibase

152322

Analogs

26511047
26512907

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	3440	0.70	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	3440	0.70	Binding ≤ 10μM
NISCH-3-E	Nischarin (cluster #3 Of 4), Eukaryotic	Eukaryotes	3440	0.70	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.27	2.6	-44.32	4	2	1	43	147.201	1	↓ MOL2 SDF SMILES Flexibase

120144

Analogs

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Popular Name: Tryptamine Tryptamine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	170	0.79	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	36	0.87	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	61	0.84	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	50	0.85	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	50	0.85	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	50	0.85	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	180	0.79	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	5400	0.61	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	5400	0.61	Binding ≤ 10μM
NISCH-2-E	Nischarin (cluster #2 Of 4), Eukaryotic	Eukaryotes	5400	0.61	Binding ≤ 10μM

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)	1.07	3.36	-45.89	4	2	1	43	161.228	2	↓ MOL2 SDF SMILES Flexibase

53084618

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-2-E	Aldehyde Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	5600	0.61	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	8500	0.59	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	2600	0.65	Binding ≤ 10μM

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

19875504

Analogs

19875505

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Popular Name: Rasagiline Rasagiline

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	9700	0.54	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	700	0.66	Binding ≤ 10μM

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)	2.10	5.49	-3.09	1	1	0	12	171.243	2	↓ MOL2 SDF SMILES Flexibase

1579

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	6607	0.56	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	7586	0.55	Binding ≤ 10μM

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)	0.27	2.04	-8.95	2	4	0	54	179.223	3	↓ MOL2 SDF SMILES Flexibase

19632633

Analogs

22056030

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	3800	0.54	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	970	0.60	Binding ≤ 10μM

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)	2.64	6.48	-3.01	0	1	0	3	187.286	4	↓ MOL2 SDF SMILES Flexibase

19875505

Analogs

19875504

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	14	0.85	Binding ≤ 10μM

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)	2.10	5.45	-4.82	1	1	0	12	171.243	2	↓ MOL2 SDF SMILES Flexibase

1482197

Analogs

32005573
32005575
32005578
32005580
32005583

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	33	1.05	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	35	1.04	Binding ≤ 10μM
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.80	Binding ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	2697	0.78	Functional ≤ 10μM
CP2B6-2-E	Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6960	0.72	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5950	0.73	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.70	Functional ≤ 10μM

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)	1.43	3.92	-43.11	3	1	1	28	134.202	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	3.59	-2.63	2	1	0	26	133.194	1	↓ MOL2 SDF SMILES Flexibase

5162286

Analogs

13404237
5161777

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Popular Name: 3-styrylaniline 3-styrylaniline

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Vendors

AKOS (make-on-demand)
- AKOS005158559

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	8010	0.48	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	5740	0.49	Binding ≤ 10μM

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	7.21	-4.32	2	1	0	26	195.265	2	↓ MOL2 SDF SMILES Flexibase

60228

Analogs

5338288

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	5650	0.43	Binding ≤ 10μM

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)	3.47	0.63	-9.06	1	2	0	29	223.275	3	↓ MOL2 SDF SMILES Flexibase

58786

Analogs

32107591
32114568
32114570

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	4500	0.42	Binding ≤ 10μM

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)	3.89	8.37	-9	1	2	0	29	237.302	3	↓ MOL2 SDF SMILES Flexibase

443073

Analogs

5383822

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	447	0.49	Binding ≤ 10μM

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)	4.25	-0.13	-10.11	1	2	0	29	302.171	3	↓ MOL2 SDF SMILES Flexibase

15351191

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

AKOS (make-on-demand)
- AKOS000942828

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	289	0.46	Binding ≤ 10μM

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	8.72	-10.9	1	3	0	53	327.181	3	↓ MOL2 SDF SMILES Flexibase

1555429

Analogs

17860395

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM

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)	5.01	2.53	-3.79	0	0	0	0	206.288	3	↓ MOL2 SDF SMILES Flexibase

4175523

Analogs

13319955

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.42	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	4500	0.44	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	4500	0.44	Binding ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6130	0.43	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3120	0.45	Functional ≤ 10μM

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	6.4	-8.67	1	2	0	37	224.259	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.17	-44.09	0	2	-1	40	223.251	3	↓ MOL2 SDF SMILES Flexibase

13559958

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	33	0.95	Binding ≤ 10μM
5HT2A-2-E	Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1399	0.75	Functional ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.90	Functional ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	1.00	Functional ≤ 10μM

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)	1.32	4.4	-42.41	3	1	1	28	148.229	2	↓ MOL2 SDF SMILES Flexibase

29480843

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	33	0.95	Binding ≤ 10μM
5HT2A-2-E	Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1396	0.75	Functional ≤ 10μM
5HT2A-2-E	Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1399	0.75	Functional ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	37	0.95	Functional ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.90	Functional ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	1.06	Functional ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	1.00	Functional ≤ 10μM

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)	1.32	4.65	-46.43	3	1	1	28	148.229	2	↓ MOL2 SDF SMILES Flexibase

29480846

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	33	0.95	Binding ≤ 10μM
5HT2A-2-E	Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1399	0.75	Functional ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.90	Functional ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3092	0.70	Functional ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	1.00	Functional ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	909	0.77	Functional ≤ 10μM

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)	1.32	4.65	-46.44	3	1	1	28	148.229	2	↓ MOL2 SDF SMILES Flexibase

29480849

Analogs

32156531
32156535
32156537
32156541

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	33	0.95	Binding ≤ 10μM
5HT2A-2-E	Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1399	0.75	Functional ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.90	Functional ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	1.00	Functional ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	3019	0.70	Functional ≤ 10μM

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)	1.32	4.41	-45.21	3	1	1	28	148.229	2	↓ MOL2 SDF SMILES Flexibase

13584958

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-276194

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	6700	0.60	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	6700	0.60	Binding ≤ 10μM
O82865-1-B	Tyramine Oxidase (cluster #1 Of 1), Bacterial	Bacteria	390	0.75	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	4.27	-5.04	2	1	0	26	165.211	1	↓ MOL2 SDF SMILES Flexibase

896663

Analogs

32005573
32005575
32005578
32005580
32005583

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	33	1.05	Binding ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	2697	0.78	Functional ≤ 10μM
TAAR1-2-E	Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1510	0.81	Functional ≤ 10μM
CP2B6-2-E	Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6960	0.72	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3040	0.77	ADME/T ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	900	0.85	Functional ≤ 10μM

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)	1.43	3.92	-43.08	3	1	1	28	134.202	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	3.59	-2.32	2	1	0	26	133.194	1	↓ MOL2 SDF SMILES Flexibase

896666

Analogs

32005573
32005575
32005578
32005580
32005583

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	33	1.05	Binding ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	2697	0.78	Functional ≤ 10μM

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)	1.43	4.08	-38.82	3	1	1	28	134.202	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	3.78	-2.1	2	1	0	26	133.194	1	↓ MOL2 SDF SMILES Flexibase

1639567

Analogs

32005573
32005575
32005578
32005580
32005583

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Popular Name: Tranylcypromine Tranylcypromine

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And 16 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	33	1.05	Binding ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	2697	0.78	Functional ≤ 10μM

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)	1.43	4.08	-38.81	3	1	1	28	134.202	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	3.77	-2.86	2	1	0	26	133.194	1	↓ MOL2 SDF SMILES Flexibase

1999670

Analogs

32130405
34588887
1724270

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And 15 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	1000	0.76	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2700	0.71	Binding ≤ 10μM

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)	1.73	1.36	-35.17	1	1	1	4	148.229	0	↓ MOL2 SDF SMILES Flexibase

13584952

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	3600	0.69	Binding ≤ 10μM
O82865-1-B	Tyramine Oxidase (cluster #1 Of 1), Bacterial	Bacteria	3600	0.69	Binding ≤ 10μM

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)	1.78	3.59	-5.07	2	1	0	26	151.184	1	↓ MOL2 SDF SMILES Flexibase

13584960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009552 DNC009552

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-276212

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	3600	0.69	Binding ≤ 10μM
O82865-1-B	Tyramine Oxidase (cluster #1 Of 1), Bacterial	Bacteria	3600	0.69	Binding ≤ 10μM

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)	1.78	3.8	-4	2	1	0	26	151.184	1	↓ MOL2 SDF SMILES Flexibase

2522669

Analogs

34683063
34683066
585309

Draw Identity 99% 90% 80% 70%

Popular Name: Fentanyl Fentanyl

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Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	5462	0.29	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	5462	0.29	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	679	0.35	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	5893	0.29	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.45	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	25	0.43	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.46	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	5	0.46	Functional ≤ 10μM
Z50594-4-O	Mus Musculus (cluster #4 Of 9), Other	Other	9	0.45	Functional ≤ 10μM

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)	3.79	12.9	-56.53	1	3	1	25	337.487	6	↓ MOL2 SDF SMILES Flexibase

1088043

Analogs

4522637
39048382

Draw Identity 99% 90% 80% 70%

Popular Name: 4-AMINOSTILBENE 4-AMINOSTILBENE

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Vendors

And 28 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	6670	0.48	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	6340	0.49	Binding ≤ 10μM

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)	3.57	0.1	-4.38	2	1	0	26	195.265	2	↓ MOL2 SDF SMILES Flexibase

38139289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chalcone Chalcone

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Vendors

And 60 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	1410	0.51	Binding ≤ 10μM
Z50422-5-O	Entamoeba Histolytica (cluster #5 Of 5), Other	Other	1700	0.50	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6280	0.46	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	3800	0.47	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	9630	0.44	Functional ≤ 10μM
Z81051-2-O	Human Tumor Cell Lines (cluster #2 Of 2), Other	Other	8320	0.44	Functional ≤ 10μM

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)	3.81	9.23	-7.67	0	1	0	17	208.26	3	↓ MOL2 SDF SMILES Flexibase

14959102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013180 DNC013180

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	300	0.91	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	620	0.87	Binding ≤ 10μM

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)	0.81	2.15	-4.45	2	2	0	28	134.182	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = AOFB-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'AOFB-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=AOFB-1-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "AOFB-1-E",        
        "target.type": "B10"        

    });
</script>