ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

174849

Analogs

6645436
34544038
31256

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	701	0.57	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	701	0.57	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	701	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A_CHICK	P49285	Melatonin Receptor 1A, Chick	701	0.57	Binding ≤ 1μM
MTR1B_CHICK	P51050	Melatonin Receptor 1B, Chick	701	0.57	Binding ≤ 1μM
MTR1C_CHICK	P49288	Melatonin Receptor 1C, Chick	701	0.57	Binding ≤ 1μM
MTR1A_CHICK	P49285	Melatonin Receptor 1A, Chick	701	0.57	Binding ≤ 10μM
MTR1B_CHICK	P51050	Melatonin Receptor 1B, Chick	701	0.57	Binding ≤ 10μM
MTR1C_CHICK	P49288	Melatonin Receptor 1C, Chick	701	0.57	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)	1.41	4.33	-12.32	2	3	0	45	202.257	3	↓ MOL2 SDF SMILES Flexibase

25720839

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.95	4.22	-5.89	0	3	0	30	179.219	3	↓ MOL2 SDF SMILES Flexibase

3874336

Analogs

7998874

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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)	1.55	-0.85	-17.84	3	7	0	104	401.573	13	↓ MOL2 SDF SMILES Flexibase

3874337

Analogs

7998874

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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)	1.55	-0.85	-17.89	3	7	0	104	401.573	13	↓ MOL2 SDF SMILES Flexibase

3874338

Analogs

7998874

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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)	1.55	-1.68	-17.54	3	7	0	104	401.573	13	↓ MOL2 SDF SMILES Flexibase

3874339

Analogs

7998874

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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)	1.55	-1.7	-19.4	3	7	0	104	401.573	13	↓ MOL2 SDF SMILES Flexibase

3995599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ambenonium Ambenonium

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-5-E	Acetylcholinesterase (cluster #5 Of 12), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CHLE-2-E	Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	7000	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_BOVIN	P23795	Acetylcholinesterase, Bovin	0.12	0.39	Binding ≤ 1μM
ACES_HUMAN	P22303	Acetylcholinesterase, Human	0.7	0.36	Binding ≤ 1μM
ACES_BOVIN	P23795	Acetylcholinesterase, Bovin	0.12	0.39	Binding ≤ 10μM
ACES_HUMAN	P22303	Acetylcholinesterase, Human	0.7	0.36	Binding ≤ 10μM
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	7000	0.20	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)	-3.42	12.95	-78.82	2	6	2	58	537.576	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.23	11.67	-65.3	1	6	1	65	536.568	15	↓ MOL2 SDF SMILES Flexibase

2557947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AG-490 AG-490

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM
JAK1-1-E	Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3380	0.35	Binding ≤ 10μM
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	10000	0.32	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	3500	0.35	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	3500	0.35	Functional ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	5584	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	100	0.45	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	100	0.45	Binding ≤ 10μM
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	3380	0.35	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	3500	0.35	Functional ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	5584	0.33	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	3500	0.35	Functional ≤ 10μM
Z80951	Z80951	NIH3T3 (Fibroblasts)	3500	0.35	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.32	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)	1.92	3.02	-11.13	3	5	0	93	294.31	4	↓ MOL2 SDF SMILES Flexibase

2011308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ro 20-1724 Ro 20-1724

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
PDE4A-1-E	Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.37	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	120	0.48	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	1800	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	9100	0.35	Binding ≤ 10μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	9100	0.35	Binding ≤ 10μM
PDE4A_RAT	P54748	Phosphodiesterase 4A, Rat	6000	0.37	Binding ≤ 10μM
PDE4A_HUMAN	P27815	Phosphodiesterase 4A, Human	4800	0.37	Binding ≤ 10μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	1930	0.40	Binding ≤ 10μM
PDE4B_RAT	P14646	Phosphodiesterase 4B, Rat	6000	0.37	Binding ≤ 10μM
PDE4C_HUMAN	Q08493	Phosphodiesterase 4C, Human	4800	0.37	Binding ≤ 10μM
PDE4C_RAT	P14644	Phosphodiesterase 4C, Rat	6000	0.37	Binding ≤ 10μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	4800	0.37	Binding ≤ 10μM
PDE4D_RAT	P14270	Phosphodiesterase 4D, Rat	6000	0.37	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	120	0.48	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	1800	0.40	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)	2.49	3.81	-14.22	2	5	0	60	278.352	7	↓ MOL2 SDF SMILES Flexibase

2011307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ro 20-1724 Ro 20-1724

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
PDE4A-1-E	Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.37	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	120	0.48	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	1800	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	9100	0.35	Binding ≤ 10μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	9100	0.35	Binding ≤ 10μM
PDE4A_RAT	P54748	Phosphodiesterase 4A, Rat	6000	0.37	Binding ≤ 10μM
PDE4A_HUMAN	P27815	Phosphodiesterase 4A, Human	4800	0.37	Binding ≤ 10μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	1930	0.40	Binding ≤ 10μM
PDE4B_RAT	P14646	Phosphodiesterase 4B, Rat	6000	0.37	Binding ≤ 10μM
PDE4C_HUMAN	Q08493	Phosphodiesterase 4C, Human	4800	0.37	Binding ≤ 10μM
PDE4C_RAT	P14644	Phosphodiesterase 4C, Rat	6000	0.37	Binding ≤ 10μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	4800	0.37	Binding ≤ 10μM
PDE4D_RAT	P14270	Phosphodiesterase 4D, Rat	6000	0.37	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	120	0.48	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	1800	0.40	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)	2.49	3.82	-14.52	2	5	0	60	278.352	7	↓ MOL2 SDF SMILES Flexibase

2169917

Analogs

2557944
1649496

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.75	8.16	-8.75	1	3	0	46	339.888	8	↓ MOL2 SDF SMILES Flexibase

2557949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MY-5445 MY-5445

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	9500	0.29	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	9500	0.29	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	9500	0.29	Binding ≤ 10μM
PDE5A-2-E	Phosphodiesterase 5A (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.31	Binding ≤ 10μM
Q864F1-1-E	Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q864F1_PIG	Q864F1	Phosphodiesterase 5, Pig	500	0.37	Binding ≤ 1μM
PDE1A_HUMAN	P54750	Phosphodiesterase 1A, Human	9500	0.29	Binding ≤ 10μM
PDE1B_HUMAN	Q01064	Phosphodiesterase 1B, Human	9500	0.29	Binding ≤ 10μM
PDE1C_HUMAN	Q14123	Phosphodiesterase 1C, Human	9500	0.29	Binding ≤ 10μM
Q864F1_PIG	Q864F1	Phosphodiesterase 5, Pig	1800	0.34	Binding ≤ 10μM
PDE5A_HUMAN	O76074	Phosphodiesterase 5A, Human	5000	0.31	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)	6.18	11.6	-11.15	1	3	0	38	331.806	3	↓ MOL2 SDF SMILES Flexibase

2169915

Analogs

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.40	11.19	-10.38	1	3	0	46	401.959	9	↓ MOL2 SDF SMILES Flexibase

1379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SQ-20009 SQ-20009

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425	Z50425	Plasmodium Falciparum	10000	0.33	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)	3.34	7.17	-10.5	1	7	0	81	289.339	6	↓ MOL2 SDF SMILES Flexibase

57237

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A_CHICK	P49285	Melatonin Receptor 1A, Chick	0.34	0.74	Binding ≤ 1μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	0.99	0.70	Binding ≤ 1μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	0.99	0.70	Binding ≤ 1μM
MTR1B_CHICK	P51050	Melatonin Receptor 1B, Chick	0.34	0.74	Binding ≤ 1μM
MTR1C_CHICK	P49288	Melatonin Receptor 1C, Chick	0.34	0.74	Binding ≤ 1μM
MTR1A_CHICK	P49285	Melatonin Receptor 1A, Chick	0.34	0.74	Binding ≤ 10μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	0.99	0.70	Binding ≤ 10μM
MTR1B_CHICK	P51050	Melatonin Receptor 1B, Chick	0.34	0.74	Binding ≤ 10μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	0.99	0.70	Binding ≤ 10μM
MTR1C_CHICK	P49288	Melatonin Receptor 1C, Chick	0.34	0.74	Binding ≤ 10μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	0.1	0.78	Functional ≤ 10μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	0.1	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)	2.05	4.17	-14.22	2	4	0	54	266.728	4	↓ MOL2 SDF SMILES Flexibase

19796155

Analogs

32131087
32131089
3995781
4292831

Draw Identity 99% 90% 80% 70%

Popular Name: Clozapine Clozapine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	2000	0.35	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.31	Binding ≤ 10μM
5HT1D-2-E	Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	8700	0.31	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.31	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	28	0.46	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	28	0.46	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	53	0.44	Binding ≤ 10μM
5HT3B-2-E	Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	53	0.44	Binding ≤ 10μM
5HT5A-1-E	Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.37	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.49	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	156	0.41	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	91	0.43	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	34	0.45	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	91	0.43	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	34	0.45	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.44	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.44	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.44	Binding ≤ 10μM
DRD1-2-E	Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	8000	0.31	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	960	0.37	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	890	0.37	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.53	Binding ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.47	Binding ≤ 10μM
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.47	Binding ≤ 10μM
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	70	0.44	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	6490	0.32	Binding ≤ 10μM
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	390	0.39	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	697	0.37	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	3900	0.33	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	8500	0.31	Binding ≤ 10μM
HRH3-2-E	Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	631	0.38	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	191	0.41	Functional ≤ 10μM
DRD2-15-E	Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic	Eukaryotes	290	0.40	Binding ≤ 10μM
Z104303-1-O	Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other	Other	51	0.44	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	9	0.49	Binding ≤ 10μM
Z102275-1-O	Hypothalamus (cluster #1 Of 1), Other	Other	10	0.49	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	156	0.41	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1.4	0.54	Binding ≤ 1μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	160	0.41	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	11	0.48	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	17	0.47	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	11	0.48	Binding ≤ 1μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	17	0.47	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	11	0.48	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	17	0.47	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	160	0.41	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	128	0.42	Binding ≤ 1μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	160	0.41	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	128	0.42	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	160	0.41	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	128	0.42	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	114.815362	0.42	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	132	0.42	Binding ≤ 1μM
DRD1_PIG	P50130	Dopamine D1 Receptor, Pig	420	0.39	Binding ≤ 1μM
DRD1_BOVIN	Q95136	Dopamine D1 Receptor, Bovin	180	0.41	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1000	0.37	Binding ≤ 1μM
DRD2_MOUSE	P61168	Dopamine D2 Receptor, Mouse	290	0.40	Binding ≤ 1μM
DRD2_CHLAE	P52702	Dopamine D2 Receptor, Chlae	254	0.40	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	113	0.42	Binding ≤ 1μM
DRD2_BOVIN	P20288	Dopamine D2 Receptor, Bovin	140	0.42	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	230	0.40	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	180	0.41	Binding ≤ 1μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	247	0.40	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	10	0.49	Binding ≤ 1μM
DRD5_HUMAN	P21918	Dopamine D5 Receptor, Human	180	0.41	Binding ≤ 1μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	247	0.40	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	190.546072	0.41	Binding ≤ 1μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	14	0.48	Binding ≤ 1μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1.1	0.55	Binding ≤ 1μM
HRH2_RAT	P25102	Histamine H2 Receptor, Rat	18	0.47	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	18	0.47	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	11.9	0.48	Binding ≤ 1μM
HRH4_RAT	Q91ZY1	Histamine H4 Receptor, Rat	18	0.47	Binding ≤ 1μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	12	0.48	Binding ≤ 1μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	2.1	0.53	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.98	0.55	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	34	0.45	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	46	0.45	Binding ≤ 1μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	91	0.43	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	34	0.45	Binding ≤ 1μM
ACM4_RAT	P08485	Muscarinic Acetylcholine Receptor M4, Rat	91	0.43	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	34	0.45	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	34	0.45	Binding ≤ 1μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	697	0.37	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	111	0.42	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	140	0.42	Binding ≤ 1μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	210	0.41	Binding ≤ 1μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	210	0.41	Binding ≤ 1μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	210	0.41	Binding ≤ 1μM
5HT2A_BOVIN	Q75Z89	Serotonin 2a (5-HT2a) Receptor, Bovin	3	0.52	Binding ≤ 1μM
5HT2A_MOUSE	P35363	Serotonin 2a (5-HT2a) Receptor, Mouse	28	0.46	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1.8	0.53	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	12	0.48	Binding ≤ 1μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	12	0.48	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1.8	0.53	Binding ≤ 1μM
5HT2B_MOUSE	Q02152	Serotonin 2b (5-HT2b) Receptor, Mouse	28	0.46	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1.8	0.53	Binding ≤ 1μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	10	0.49	Binding ≤ 1μM
5HT2C_MOUSE	P34968	Serotonin 2c (5-HT2c) Receptor, Mouse	28	0.46	Binding ≤ 1μM
5HT3A_MOUSE	P23979	Serotonin 3a (5-HT3a) Receptor, Mouse	32	0.46	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	53	0.44	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	53	0.44	Binding ≤ 1μM
5HT5A_HUMAN	P47898	Serotonin 5a (5-HT5a) Receptor, Human	1000	0.37	Binding ≤ 1μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	10	0.49	Binding ≤ 1μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	39.8107171	0.45	Binding ≤ 1μM
5HT7R_RAT	P32305	Serotonin 7 (5-HT7) Receptor, Rat	6.3	0.50	Binding ≤ 1μM
Q63380_RAT	Q63380	Transporter, Rat	390	0.39	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	156	0.41	Binding ≤ 10μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1.4	0.54	Binding ≤ 10μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	160	0.41	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	11	0.48	Binding ≤ 10μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	17	0.47	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	11	0.48	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	17	0.47	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	17	0.47	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	11	0.48	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	160	0.41	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	128	0.42	Binding ≤ 10μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	160	0.41	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	128	0.42	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	160	0.41	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	128	0.42	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	114.815362	0.42	Binding ≤ 10μM
DRD1_BOVIN	Q95136	Dopamine D1 Receptor, Bovin	180	0.41	Binding ≤ 10μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	132	0.42	Binding ≤ 10μM
DRD1_PIG	P50130	Dopamine D1 Receptor, Pig	420	0.39	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1000	0.37	Binding ≤ 10μM
DRD2_MOUSE	P61168	Dopamine D2 Receptor, Mouse	290	0.40	Binding ≤ 10μM
DRD2_CHLAE	P52702	Dopamine D2 Receptor, Chlae	254	0.40	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	113	0.42	Binding ≤ 10μM
DRD2_BOVIN	P20288	Dopamine D2 Receptor, Bovin	140	0.42	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	180	0.41	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	230	0.40	Binding ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	247	0.40	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	10	0.49	Binding ≤ 10μM
DRD5_HUMAN	P21918	Dopamine D5 Receptor, Human	180	0.41	Binding ≤ 10μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	247	0.40	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	190.546072	0.41	Binding ≤ 10μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	14	0.48	Binding ≤ 10μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1.1	0.55	Binding ≤ 10μM
HRH2_RAT	P25102	Histamine H2 Receptor, Rat	18	0.47	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	18	0.47	Binding ≤ 10μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	11.9	0.48	Binding ≤ 10μM
HRH4_RAT	Q91ZY1	Histamine H4 Receptor, Rat	18	0.47	Binding ≤ 10μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	12	0.48	Binding ≤ 10μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	2.1	0.53	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.98	0.55	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	34	0.45	Binding ≤ 10μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	46	0.45	Binding ≤ 10μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	91	0.43	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	34	0.45	Binding ≤ 10μM
ACM4_RAT	P08485	Muscarinic Acetylcholine Receptor M4, Rat	91	0.43	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	34	0.45	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	34	0.45	Binding ≤ 10μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	697	0.37	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	140	0.42	Binding ≤ 10μM
5HT1A_MOUSE	Q64264	Serotonin 1a (5-HT1a) Receptor, Mouse	2000	0.35	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	1010	0.36	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	210	0.41	Binding ≤ 10μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	210	0.41	Binding ≤ 10μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	210	0.41	Binding ≤ 10μM
5HT2A_MOUSE	P35363	Serotonin 2a (5-HT2a) Receptor, Mouse	28	0.46	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1.8	0.53	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	12	0.48	Binding ≤ 10μM
5HT2A_BOVIN	Q75Z89	Serotonin 2a (5-HT2a) Receptor, Bovin	3	0.52	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1.8	0.53	Binding ≤ 10μM
5HT2B_MOUSE	Q02152	Serotonin 2b (5-HT2b) Receptor, Mouse	28	0.46	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	12	0.48	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1.8	0.53	Binding ≤ 10μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	10	0.49	Binding ≤ 10μM
5HT2C_MOUSE	P34968	Serotonin 2c (5-HT2c) Receptor, Mouse	28	0.46	Binding ≤ 10μM
5HT3A_MOUSE	P23979	Serotonin 3a (5-HT3a) Receptor, Mouse	32	0.46	Binding ≤ 10μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	53	0.44	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	53	0.44	Binding ≤ 10μM
5HT5A_HUMAN	P47898	Serotonin 5a (5-HT5a) Receptor, Human	1000	0.37	Binding ≤ 10μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	10	0.49	Binding ≤ 10μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	39.8107171	0.45	Binding ≤ 10μM
5HT7R_RAT	P32305	Serotonin 7 (5-HT7) Receptor, Rat	6.3	0.50	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	3900	0.33	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	8500	0.31	Binding ≤ 10μM
Q63380_RAT	Q63380	Transporter, Rat	390	0.39	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	191	0.41	Functional ≤ 10μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	631	0.38	Functional ≤ 10μM
Z102275	Z102275	Hypothalamus	10	0.49	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	3981.07171	0.33	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)	4.14	7.55	-7.08	1	4	0	35	326.831	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	8.88	-23.43	2	4	1	36	327.839	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	11.23	-89.99	3	4	2	38	328.847	1	↓ MOL2 SDF SMILES Flexibase

3871838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Calpeptin Calpeptin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAN1-1-E	Calpain 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.44	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAN1_HUMAN	P07384	Calpain 1, Human	1000	0.32	Binding ≤ 1μM
CATK_HUMAN	P43235	Cathepsin K, Human	0.11	0.54	Binding ≤ 1μM
CAN1_HUMAN	P07384	Calpain 1, Human	1000	0.32	Binding ≤ 10μM
CATK_HUMAN	P43235	Cathepsin K, Human	0.11	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)	5.84	8.3	-11.2	2	6	0	85	362.47	12	↓ MOL2 SDF SMILES Flexibase

133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chlormezanone Chlormezanone

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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)	1.44	3.11	-13.33	0	4	0	54	273.741	1	↓ MOL2 SDF SMILES Flexibase

1530575

Analogs

4468952
33845128

Draw Identity 99% 90% 80% 70%

Popular Name: Capsaicin Capsaicin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.52	Binding ≤ 10μM
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	40	0.47	Functional ≤ 10μM
TRPV2-1-E	Transient Receptor Potential Cation Channel Subfamily V Member 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.42	Functional ≤ 10μM
TRPV4-1-E	Transient Receptor Potential Cation Channel Subfamily V Member 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.42	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	260	0.42	Functional ≤ 10μM
Z50597-6-O	Rattus Norvegicus (cluster #6 Of 12), Other	Other	300	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	6	0.52	Binding ≤ 1μM
TRPV1_RAT	O35433	Vanilloid Receptor, Rat	19	0.49	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	3800	0.34	Binding ≤ 10μM
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	6	0.52	Binding ≤ 10μM
TRPV1_RAT	O35433	Vanilloid Receptor, Rat	1700	0.37	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	260	0.42	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	300	0.42	Functional ≤ 10μM
TRPV2_RAT	Q9WUD2	Transient Receptor Potential Cation Channel Subfamily V Member 2, Rat	30	0.48	Functional ≤ 10μM
TRPV4_RAT	Q9ERZ8	Transient Receptor Potential Cation Channel Subfamily V Member 4, Rat	30	0.48	Functional ≤ 10μM
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	20	0.49	Functional ≤ 10μM
TRPV1_RAT	O35433	Vanilloid Receptor, Rat	30	0.48	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)	3.10	6.6	-9.89	2	4	0	59	305.418	9	↓ MOL2 SDF SMILES Flexibase

3871859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Capsazepine Capsazepine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	74	0.40	Binding ≤ 10μM
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	69	0.40	Functional ≤ 10μM
TRPV2-1-E	Transient Receptor Potential Cation Channel Subfamily V Member 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	650	0.35	Functional ≤ 10μM
TRPV4-1-E	Transient Receptor Potential Cation Channel Subfamily V Member 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	650	0.35	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3981	0.30	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	600	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	120	0.39	Binding ≤ 1μM
TRPV1_RAT	O35433	Vanilloid Receptor, Rat	365	0.36	Binding ≤ 1μM
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	120	0.39	Binding ≤ 10μM
TRPV1_RAT	O35433	Vanilloid Receptor, Rat	1200	0.33	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	3981.07171	0.30	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	420	0.36	Functional ≤ 10μM
TRPV2_RAT	Q9WUD2	Transient Receptor Potential Cation Channel Subfamily V Member 2, Rat	590	0.35	Functional ≤ 10μM
TRPV4_RAT	Q9ERZ8	Transient Receptor Potential Cation Channel Subfamily V Member 4, Rat	590	0.35	Functional ≤ 10μM
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	100	0.39	Functional ≤ 10μM
TRPV1_RAT	O35433	Vanilloid Receptor, Rat	220	0.37	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)	3.93	7.74	-18.05	3	4	0	56	376.909	5	↓ MOL2 SDF SMILES Flexibase

8036004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: FLUROFAMIDE FLUROFAMIDE

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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)	-0.58	-2.83	-15.15	5	5	0	98	217.14	2	↓ MOL2 SDF SMILES Flexibase

64696532

Analogs

Draw Identity 99% 90% 80% 70%

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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)	-1.59	9.91	-5.64	1	3	0	48	282.387	3	↓ MOL2 SDF SMILES Flexibase

2555356

Analogs

532225
6777

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Damp 4-Damp

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-3-E	Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ACM3-4-E	Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic	Eukaryotes	67	0.42	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	3981	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	1.9	0.51	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.42	0.55	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.66	0.54	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.42	0.55	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	1.9	0.51	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.42	0.55	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.66	0.54	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.42	0.55	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	3981.07171	0.31	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)	-0.19	14.24	-35.8	0	3	1	26	324.444	5	↓ MOL2 SDF SMILES Flexibase

17654239

Analogs

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.15	13.51	-7.64	0	4	0	53	314.466	17	↓ MOL2 SDF SMILES Flexibase

15331

Analogs

34541434

Draw Identity 99% 90% 80% 70%

Popular Name: AG-18 AG-18

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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)	1.20	1.39	-15.47	2	4	0	88	186.17	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	2.31	-47.54	1	4	-1	91	185.162	1	↓ MOL2 SDF SMILES Flexibase

15333

Analogs

160657

Draw Identity 99% 90% 80% 70%

Popular Name: Tyrphostin 46 Tyrphostin 46

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	4500	0.50	Binding ≤ 10μM
ERBB2-1-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6400	0.48	Binding ≤ 10μM
LCK-3-E	Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic	Eukaryotes	7000	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	10000	0.47	Binding ≤ 10μM
ERBB2_HUMAN	P04626	Receptor Protein-tyrosine Kinase ErbB-2, Human	6400	0.48	Binding ≤ 10μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	7000	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)	0.15	-2.32	-12.35	4	5	0	107	204.185	2	↓ MOL2 SDF SMILES Flexibase

3995626

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-3-E	Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic	Eukaryotes	1440	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_PIG	P06199	Muscarinic Acetylcholine Receptor M2, Pig	1440	0.20	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)	-3.06	5.89	-86.97	0	8	2	78	548.728	15	↓ MOL2 SDF SMILES Flexibase

9227024

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRA6-8-E	GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRB2-6-E	GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRD-5-E	GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRE-5-E	GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRP-5-E	GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRR1-1-E	GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRR2-1-E	GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
Q91ZM7-1-E	GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_MOUSE	P62812	GABA Receptor Alpha-1 Subunit, Mouse	197	0.55	Binding ≤ 1μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRA3_RAT	P20236	GABA Receptor Alpha-3 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRA4_RAT	P28471	GABA Receptor Alpha-4 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRA5_RAT	P19969	GABA Receptor Alpha-5 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRA6_RAT	P30191	GABA Receptor Alpha-6 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRB1_RAT	P15431	GABA Receptor Beta-1 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRB2_RAT	P63138	GABA Receptor Beta-2 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRB3_RAT	P63079	GABA Receptor Beta-3 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRD_RAT	P18506	GABA Receptor Delta Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRE_RAT	Q9ES14	GABA Receptor Epsilon Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRG1_RAT	P23574	GABA Receptor Gamma-1 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRG2_RAT	P18508	GABA Receptor Gamma-2 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRP_RAT	O09028	GABA Receptor Pi Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRR1_RAT	P50572	GABA Receptor Rho-1 Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRR2_RAT	P47742	GABA Receptor Rho-2 Subunit, Rat	197	0.55	Binding ≤ 1μM
Q91ZM7_RAT	Q91ZM7	GABA Receptor Theta Subunit, Rat	197	0.55	Binding ≤ 1μM
GBRA1_MOUSE	P62812	GABA Receptor Alpha-1 Subunit, Mouse	197	0.55	Binding ≤ 10μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRA3_RAT	P20236	GABA Receptor Alpha-3 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRA4_RAT	P28471	GABA Receptor Alpha-4 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRA5_RAT	P19969	GABA Receptor Alpha-5 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRA6_RAT	P30191	GABA Receptor Alpha-6 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRB1_RAT	P15431	GABA Receptor Beta-1 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRB2_RAT	P63138	GABA Receptor Beta-2 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRB3_RAT	P63079	GABA Receptor Beta-3 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRD_RAT	P18506	GABA Receptor Delta Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRE_RAT	Q9ES14	GABA Receptor Epsilon Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRG1_RAT	P23574	GABA Receptor Gamma-1 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRG2_RAT	P18508	GABA Receptor Gamma-2 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRP_RAT	O09028	GABA Receptor Pi Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRR1_RAT	P50572	GABA Receptor Rho-1 Subunit, Rat	197	0.55	Binding ≤ 10μM
GBRR2_RAT	P47742	GABA Receptor Rho-2 Subunit, Rat	197	0.55	Binding ≤ 10μM
Q91ZM7_RAT	Q91ZM7	GABA Receptor Theta Subunit, Rat	197	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)	2.02	3.27	-10.64	2	4	0	58	225.251	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	3.76	-38.44	3	4	1	59	226.259	1	↓ MOL2 SDF SMILES Flexibase

2504592

Analogs

13719806

Draw Identity 99% 90% 80% 70%

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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)	1.78	0.75	-8.62	2	4	0	67	194.186	3	↓ MOL2 SDF SMILES Flexibase

3871437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tyrphostin b44 Tyrphostin b44

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	860	0.37	Binding ≤ 10μM
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3500	0.33	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.30	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	3500	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	400	0.39	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	2500	0.34	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	3500	0.33	Functional ≤ 10μM
Z80951	Z80951	NIH3T3 (Fibroblasts)	3500	0.33	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.30	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)	2.48	3.88	-10.98	3	5	0	93	308.337	4	↓ MOL2 SDF SMILES Flexibase

393133

Analogs

39348609

Draw Identity 99% 90% 80% 70%

Popular Name: LS-187400 LS-187400

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-5-E	Muscarinic Acetylcholine Receptor M1 (cluster #5 Of 5), Eukaryotic	Eukaryotes	7943	0.65	Binding ≤ 10μM
ACM2-2-E	Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic	Eukaryotes	955	0.77	Binding ≤ 10μM
ACM3-5-E	Muscarinic Acetylcholine Receptor M3 (cluster #5 Of 5), Eukaryotic	Eukaryotes	6166	0.66	Binding ≤ 10μM
ACM4-4-E	Muscarinic Acetylcholine Receptor M4 (cluster #4 Of 6), Eukaryotic	Eukaryotes	6310	0.66	Binding ≤ 10μM
ACM5-4-E	Muscarinic Acetylcholine Receptor M5 (cluster #4 Of 4), Eukaryotic	Eukaryotes	6918	0.66	Binding ≤ 10μM
Z104303-7-O	Muscarinic Acetylcholine Receptor (cluster #7 Of 7), Other	Other	6	1.05	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104303	Z104303	Muscarinic Acetylcholine Receptor	5.6	1.05	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	954.992586	0.77	Binding ≤ 1μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	5.6	1.05	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	7943.28235	0.65	Binding ≤ 10μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	1410	0.74	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	954.992586	0.77	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	6165.95002	0.66	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	6309.57344	0.66	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	6918.30971	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)	-2.56	7.34	-31.18	0	2	1	13	154.233	2	↓ MOL2 SDF SMILES Flexibase

25756875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PRE-084 PRE-084

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	5340	0.32	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	44	0.45	Binding ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	5012	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	44	0.45	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	46.5	0.45	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	5340	0.32	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	44	0.45	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	46.5	0.45	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.30	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)	3.63	8.01	-5.93	0	4	0	39	317.429	6	↓ MOL2 SDF SMILES Flexibase

19632700

Analogs

597759

Draw Identity 99% 90% 80% 70%

Popular Name: NAFTOPIDIL NAFTOPIDIL

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-3-E	Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	4	0.41	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1600	0.28	Binding ≤ 10μM
ADA2B-3-E	Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	1600	0.28	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1600	0.28	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.29	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	39	0.36	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	39	0.36	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	3.7	0.41	Binding ≤ 1μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1000	0.29	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	39	0.36	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	3.7	0.41	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	1600	0.28	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	1600	0.28	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	1600	0.28	Binding ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1000	0.29	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.24	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)	4.14	7.65	-9.6	1	5	0	45	392.499	7	↓ MOL2 SDF SMILES Flexibase

19632696

Analogs

597759

Draw Identity 99% 90% 80% 70%

Popular Name: NAFTOPIDIL NAFTOPIDIL

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-3-E	Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	4	0.41	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1600	0.28	Binding ≤ 10μM
ADA2B-3-E	Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	1600	0.28	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1600	0.28	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.29	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	39	0.36	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	39	0.36	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	3.7	0.41	Binding ≤ 1μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1000	0.29	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	39	0.36	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	3.7	0.41	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	1600	0.28	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	1600	0.28	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	1600	0.28	Binding ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1000	0.29	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.24	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)	4.14	7.66	-9.68	1	5	0	45	392.499	7	↓ MOL2 SDF SMILES Flexibase

2557957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ag 555 Ag 555

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	700	0.36	Binding ≤ 10μM
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.33	Functional ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.36	Functional ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	660	0.36	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.30	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	2500	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	700	0.36	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	700	0.36	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	2500	0.33	Functional ≤ 10μM
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	660	0.36	Functional ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	660	0.36	Functional ≤ 10μM
Z80951	Z80951	NIH3T3 (Fibroblasts)	2500	0.33	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	7943.28235	0.30	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)	2.85	4.57	-11.8	3	5	0	93	322.364	6	↓ MOL2 SDF SMILES Flexibase

15335

Analogs

12352660

Draw Identity 99% 90% 80% 70%

Popular Name: Ag 494 Ag 494

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	700	0.41	Binding ≤ 10μM
PGFRA-1-E	Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	700	0.41	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	1250	0.39	Binding ≤ 10μM
PGFRA_MOUSE	P26618	Platelet-derived Growth Factor Receptor Alpha, Mouse	10000	0.33	Binding ≤ 10μM
PGFRB_MOUSE	P05622	Platelet-derived Growth Factor Receptor Beta, Mouse	10000	0.33	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)	2.22	2.9	-11.76	3	5	0	93	280.283	3	↓ MOL2 SDF SMILES Flexibase

12514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-TEDC 2-TEDC

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	90	0.45	Binding ≤ 10μM
LX12L-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.50	Binding ≤ 10μM
LX15B-1-E	Arachidonate 15-lipoxygenase, Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LX12L_RAT	Q02759	Arachidonate 12-lipoxygenase, Rat	13	0.50	Binding ≤ 1μM
LX15B_RAT	Q8K4F2	Arachidonate 15-lipoxygenase, Type II, Rat	500	0.40	Binding ≤ 1μM
LOX5_RAT	P12527	Arachidonate 5-lipoxygenase, Rat	90	0.45	Binding ≤ 1μM
LX12L_RAT	Q02759	Arachidonate 12-lipoxygenase, Rat	13	0.50	Binding ≤ 10μM
LX15B_RAT	Q8K4F2	Arachidonate 15-lipoxygenase, Type II, Rat	500	0.40	Binding ≤ 10μM
LOX5_RAT	P12527	Arachidonate 5-lipoxygenase, Rat	90	0.45	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)	2.98	5.48	-12.25	2	5	0	91	315.35	6	↓ MOL2 SDF SMILES Flexibase

1530948

Analogs

1530947

Draw Identity 99% 90% 80% 70%

Popular Name: Thalidomide Thalidomide

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-3-E	Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic	Eukaryotes	370	0.47	Binding ≤ 10μM
PGH2-3-E	Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic	Eukaryotes	500	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	370	0.47	Binding ≤ 1μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	500	0.46	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	370	0.47	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	500	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)	0.34	2.46	-13.39	1	6	0	85	258.233	1	↓ MOL2 SDF SMILES Flexibase

1530947

Analogs

1530948

Draw Identity 99% 90% 80% 70%

Popular Name: Thalidomide Thalidomide

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-3-E	Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic	Eukaryotes	370	0.47	Binding ≤ 10μM
PGH2-3-E	Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic	Eukaryotes	500	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	370	0.47	Binding ≤ 1μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	500	0.46	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	370	0.47	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	500	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)	0.34	2.64	-15.5	1	6	0	85	258.233	1	↓ MOL2 SDF SMILES Flexibase

3786562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: FGIN-1-43 FGIN-1-43

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	3.6	0.36	Binding ≤ 1μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	3.6	0.36	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)	8.92	17.85	-8.98	1	3	0	36	487.515	13	↓ MOL2 SDF SMILES Flexibase

3870481

Analogs

39134220
39134221
39134222

Draw Identity 99% 90% 80% 70%

Popular Name: PK 11195 PK 11195

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	390	0.36	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.45	Binding ≤ 10μM
TSPOA-1-E	Translocator Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.46	Binding ≤ 10μM
TSPOB-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	390	0.36	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	390	0.36	Binding ≤ 1μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	0.31	0.53	Binding ≤ 1μM
TSPOB_HUMAN	B1AH88	Peripheral-type Benzodiazepine Receptor, Human	390	0.36	Binding ≤ 1μM
TSPOA_HUMAN	P30536	Translocator Protein, Human	2	0.49	Binding ≤ 1μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	390	0.36	Binding ≤ 10μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	0.31	0.53	Binding ≤ 10μM
TSPOB_HUMAN	B1AH88	Peripheral-type Benzodiazepine Receptor, Human	390	0.36	Binding ≤ 10μM
TSPOA_HUMAN	P30536	Translocator Protein, Human	2	0.49	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.28	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)	5.46	12.38	-10.59	0	3	0	33	352.865	4	↓ MOL2 SDF SMILES Flexibase

3870482

Analogs

39134220
39134221
39134222

Draw Identity 99% 90% 80% 70%

Popular Name: PK-11195 PK-11195

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	390	0.36	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.45	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.43	Binding ≤ 10μM
TSPOA-1-E	Translocator Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.46	Binding ≤ 10μM
TSPOB-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.46	Binding ≤ 10μM
TSPOB-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	390	0.36	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	390	0.36	Binding ≤ 1μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	19	0.43	Binding ≤ 1μM
TSPOB_HUMAN	B1AH88	Peripheral-type Benzodiazepine Receptor, Human	390	0.36	Binding ≤ 1μM
TSPOA_HUMAN	P30536	Translocator Protein, Human	2	0.49	Binding ≤ 1μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	390	0.36	Binding ≤ 10μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	19	0.43	Binding ≤ 10μM
TSPOB_HUMAN	B1AH88	Peripheral-type Benzodiazepine Receptor, Human	390	0.36	Binding ≤ 10μM
TSPOA_HUMAN	P30536	Translocator Protein, Human	2	0.49	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.28	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)	5.46	12.38	-10.5	0	3	0	33	352.865	4	↓ MOL2 SDF SMILES Flexibase

13782937

Analogs

2146111
4214170

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-4-E	Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	3	0.50	Binding ≤ 10μM
ACM2-3-E	Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
ACM3-2-E	Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	1.51	0.51	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	1.02	0.52	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.83	0.53	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	1.51	0.51	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	1.02	0.52	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.83	0.53	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)	-1.47	9.34	-34.51	1	4	1	47	332.464	6	↓ MOL2 SDF SMILES Flexibase

20281047

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	4200	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	4200	0.47	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)	2.87	6.53	-3.36	1	1	0	12	209.292	1	↓ MOL2 SDF SMILES Flexibase

20281051

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	4200	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	4200	0.47	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)	2.87	6.49	-2.76	1	1	0	12	209.292	1	↓ MOL2 SDF SMILES Flexibase

22309498

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	950	0.34	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	950	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	950	0.34	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	950	0.34	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	950	0.34	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	950	0.34	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)	3.78	7.78	-10.84	0	5	0	38	353.447	3	↓ MOL2 SDF SMILES Flexibase

2516056

Analogs

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Popular Name: DNC004133 DNC004133

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A_CHICK	P49285	Melatonin Receptor 1A, Chick	0.13	0.77	Binding ≤ 1μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	0.1	0.78	Binding ≤ 1μM
MTR1B_CHICK	P51050	Melatonin Receptor 1B, Chick	0.13	0.77	Binding ≤ 1μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	0.1	0.78	Binding ≤ 1μM
MTR1C_CHICK	P49288	Melatonin Receptor 1C, Chick	0.13	0.77	Binding ≤ 1μM
NQO2_HUMAN	P16083	Quinone Reductase 2, Human	6.5	0.64	Binding ≤ 1μM
MTR1A_CHICK	P49285	Melatonin Receptor 1A, Chick	0.13	0.77	Binding ≤ 10μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	0.1	0.78	Binding ≤ 10μM
MTR1B_CHICK	P51050	Melatonin Receptor 1B, Chick	0.13	0.77	Binding ≤ 10μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	0.1	0.78	Binding ≤ 10μM
MTR1C_CHICK	P49288	Melatonin Receptor 1C, Chick	0.13	0.77	Binding ≤ 10μM
NQO2_HUMAN	P16083	Quinone Reductase 2, Human	1100	0.46	Binding ≤ 10μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	0.1	0.78	Functional ≤ 10μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	0.1	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)	2.65	4.5	-11.69	2	4	0	54	358.179	4	↓ MOL2 SDF SMILES Flexibase

8830550

Analogs

58590836

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Popular Name: Ceramide Ceramide

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.42	-3.21	-7.71	3	4	0	69	341.536	16	↓ MOL2 SDF SMILES Flexibase

19796031

Analogs

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Popular Name: Vinpocetine Vinpocetine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425	Z50425	Plasmodium Falciparum	7943.28235	0.27	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)	4.12	10.38	-9.37	0	4	0	34	350.462	4	↓ MOL2 SDF SMILES Flexibase

838490

Analogs

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Popular Name: GBLD 345 GBLD 345

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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	6.89	-13.69	3	7	0	87	375.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	7.26	-29.57	4	7	1	88	376.44	6	↓ MOL2 SDF SMILES Flexibase

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page.num = 1
catalog.name = tocris
filter.purchasability = purchasable

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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  WHERE c.free = 1 AND c.short_name LIKE 'tocris' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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