ZINC 12

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ZINC Item

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3869518

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)	-0.68	5.76	-215.71	0	6	-3	120	185.111	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.68	3.78	-135.54	1	6	-2	118	186.119	4	↓ MOL2 SDF SMILES Flexibase

4226469

Analogs

4226470
4226557

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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)	1.98	3.36	-55.71	3	4	0	80	202.213	1	↓ MOL2 SDF SMILES Flexibase

19682463

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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)	0.89	1.86	-47.66	3	2	1	41	137.206	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	1.6	-4	2	2	0	39	136.198	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	2.3	-99.06	4	2	2	42	138.214	1	↓ MOL2 SDF SMILES Flexibase

2385582

Analogs

2559480
2567261
2567266
2575023
4241898

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	5.26	-50.58	2	6	-1	99	308.354	6	↓ MOL2 SDF SMILES Flexibase

330134

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.30	5.73	-49.69	0	2	-1	40	135.142	1	↓ MOL2 SDF SMILES Flexibase

83576

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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)	1.22	3.58	-42.79	2	4	1	46	244.116	1	↓ MOL2 SDF SMILES Flexibase

2568291

Analogs

34670106

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-3-E	Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	870	0.57	Binding ≤ 10μM
5HT3A-2-E	Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic	Eukaryotes	40	0.69	Binding ≤ 10μM
5HT3B-2-E	Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	40	0.69	Binding ≤ 10μM
5HT3C-2-E	Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	40	0.69	Binding ≤ 10μM
5HT3D-2-E	Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	40	0.69	Binding ≤ 10μM
5HT3E-2-E	Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	40	0.69	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	870	0.57	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	40	0.69	Binding ≤ 1μM
5HT3B_HUMAN	O95264	Serotonin 3b (5-HT3b) Receptor, Human	40	0.69	Binding ≤ 1μM
5HT3C_HUMAN	Q8WXA8	Serotonin 3c (5-HT3c) Receptor, Human	40	0.69	Binding ≤ 1μM
5HT3D_HUMAN	Q70Z44	Serotonin 3d (5-HT3d) Receptor, Human	40	0.69	Binding ≤ 1μM
5HT3E_HUMAN	A5X5Y0	Serotonin 3e (5-HT3e) Receptor, Human	40	0.69	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	870	0.57	Binding ≤ 10μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	40	0.69	Binding ≤ 10μM
5HT3B_HUMAN	O95264	Serotonin 3b (5-HT3b) Receptor, Human	40	0.69	Binding ≤ 10μM
5HT3C_HUMAN	Q8WXA8	Serotonin 3c (5-HT3c) Receptor, Human	40	0.69	Binding ≤ 10μM
5HT3D_HUMAN	Q70Z44	Serotonin 3d (5-HT3d) Receptor, Human	40	0.69	Binding ≤ 10μM
5HT3E_HUMAN	A5X5Y0	Serotonin 3e (5-HT3e) Receptor, Human	40	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)	2.00	3.45	-41.46	2	3	1	29	227.715	2	↓ MOL2 SDF SMILES Flexibase

4289527

Analogs

5383142

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	1.58	-7.55	1	5	0	74	222.244	4	↓ MOL2 SDF SMILES Flexibase

20216293

Analogs

41664874
44651350

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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)	-0.51	-0.94	-44.35	3	3	1	46	115.156	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.51	-2.37	-7.16	2	3	0	41	114.148	0	↓ MOL2 SDF SMILES Flexibase

2562555

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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)	3.73	0.82	-36.48	0	4	-1	68	235.046	2	↓ MOL2 SDF SMILES Flexibase

5239698

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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)	1.50	3.58	-40.16	0	2	-1	40	155.095	3	↓ MOL2 SDF SMILES Flexibase

2556476

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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)	1.50	3.57	-40.15	0	2	-1	40	155.095	3	↓ MOL2 SDF SMILES Flexibase

332752

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	7610	0.72	Binding ≤ 10μM
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	9800	0.70	Binding ≤ 10μM
CAH12-9-E	Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic	Eukaryotes	6270	0.73	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	7790	0.72	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	6160	0.73	Binding ≤ 10μM
CAH15-1-E	Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9320	0.70	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	870	0.85	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	7280	0.72	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	6610	0.73	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	7780	0.72	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	9200	0.71	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	7130	0.72	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	5700	0.73	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	4080	0.75	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	3730	0.76	Binding ≤ 10μM
Q2PCB5-2-E	Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic	Eukaryotes	8460	0.71	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	920	0.85	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	870	0.85	Binding ≤ 1μM
Q2PCB5_DICLA	Q2PCB5	Carbonic Anhydrase, Dicla	8460	0.71	Binding ≤ 10μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	9320	0.70	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	7610	0.72	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	7280	0.72	Binding ≤ 10μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	6610	0.73	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	7780	0.72	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	3730	0.76	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	3670	0.76	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	7130	0.72	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	5700	0.73	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	4080	0.75	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	4800	0.74	Binding ≤ 10μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	7790	0.72	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	6160	0.73	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)	1.37	2.22	-47.43	1	3	-1	60	137.114	1	↓ MOL2 SDF SMILES Flexibase

8075875

Analogs

34444991
38812054
8075874

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CA2D1-1-E	Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	5400	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CA2D1_MOUSE	O08532	Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse	5370.31796	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)	-0.71	3.91	-46.12	3	3	0	68	179.219	4	↓ MOL2 SDF SMILES Flexibase

1532519

Analogs

1532655

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGLN1-2-E	Egl Nine Homolog 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	900	0.85	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGLN1_HUMAN	Q9GZT9	Egl Nine Homolog 1, Human	1000	0.84	Binding ≤ 1μM
EGLN1_HUMAN	Q9GZT9	Egl Nine Homolog 1, Human	1000	0.84	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)	-1.48	4.22	-95.01	0	5	-2	97	144.082	4	↓ MOL2 SDF SMILES Flexibase

2169557

Analogs

2169559
34401723

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.48	-0.09	-42.78	2	4	1	42	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	7.32	-29.04	2	6	0	79	287.348	2	↓ MOL2 SDF SMILES Flexibase

2169559

Analogs

34401723
2169557

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.48	-0.09	-42.81	2	4	1	42	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	12.72	-51.74	2	8	1	80	464.619	5	↓ MOL2 SDF SMILES Flexibase

34264463

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)	1.04	1.3	-42.05	3	4	1	55	187.263	4	↓ MOL2 SDF SMILES Flexibase

34264462

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)	1.04	1.29	-42.05	3	4	1	55	187.263	4	↓ MOL2 SDF SMILES Flexibase

3874302

Analogs

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Popular Name: Flomoxef Flomoxef

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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)	-1.33	0.05	-68.58	2	13	-1	172	495.466	11	↓ MOL2 SDF SMILES Flexibase

3008621

Analogs

5819695
2578878

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Popular Name: Valproic acid Valproic acid

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	6.49	-47.15	0	2	-1	40	143.206	5	↓ MOL2 SDF SMILES Flexibase

388581

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)	1.93	4.49	-53	0	3	-1	43	164.184	2	↓ MOL2 SDF SMILES Flexibase

22002130

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)	2.30	9.43	-39.25	2	4	1	52	280.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	9	-23.21	1	4	0	51	279.343	2	↓ MOL2 SDF SMILES Flexibase

22002125

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)	2.30	9.49	-38.9	2	4	1	52	280.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	9.06	-23.01	1	4	0	51	279.343	2	↓ MOL2 SDF SMILES Flexibase

75126

Analogs

44699629
44699631
4448

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Popular Name: Ondansetron Ondansetron

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.35	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7800	0.33	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7800	0.33	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7800	0.33	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3C-1-E	Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3D-1-E	Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3E-1-E	Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	960	0.38	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	910	0.38	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5400	0.34	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.34	Binding ≤ 10μM
GASR-1-E	Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	680	0.39	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6500	0.33	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	813	0.39	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8500	0.32	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	680	0.39	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 2), Other	Other	10000	0.32	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	240	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GASR_RAT	P30553	Cholecystokinin B Receptor, Rat	680	0.39	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	400	0.41	Binding ≤ 1μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	910	0.38	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	12	0.50	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	0.19	0.62	Binding ≤ 1μM
5HT3A_MOUSE	P23979	Serotonin 3a (5-HT3a) Receptor, Mouse	12	0.50	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	0.19	0.62	Binding ≤ 1μM
5HT3B_HUMAN	O95264	Serotonin 3b (5-HT3b) Receptor, Human	12	0.50	Binding ≤ 1μM
5HT3B_MOUSE	Q9JHJ5	Serotonin 3b (5-HT3b) Receptor, Mouse	12	0.50	Binding ≤ 1μM
5HT3C_HUMAN	Q8WXA8	Serotonin 3c (5-HT3c) Receptor, Human	12	0.50	Binding ≤ 1μM
5HT3D_HUMAN	Q70Z44	Serotonin 3d (5-HT3d) Receptor, Human	12	0.50	Binding ≤ 1μM
5HT3E_HUMAN	A5X5Y0	Serotonin 3e (5-HT3e) Receptor, Human	12	0.50	Binding ≤ 1μM
5HT4R_RAT	Q62758	Serotonin 4 (5-HT4) Receptor, Rat	960	0.38	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	340	0.41	Binding ≤ 1μM
GASR_RAT	P30553	Cholecystokinin B Receptor, Rat	680	0.39	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	400	0.41	Binding ≤ 10μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	6500	0.33	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	2900	0.35	Binding ≤ 10μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	10000	0.32	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	3700	0.35	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	10000	0.32	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	10000	0.32	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	10000	0.32	Binding ≤ 10μM
5HT3A_MOUSE	P23979	Serotonin 3a (5-HT3a) Receptor, Mouse	12	0.50	Binding ≤ 10μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	12	0.50	Binding ≤ 10μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	0.19	0.62	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	0.19	0.62	Binding ≤ 10μM
5HT3B_MOUSE	Q9JHJ5	Serotonin 3b (5-HT3b) Receptor, Mouse	12	0.50	Binding ≤ 10μM
5HT3B_HUMAN	O95264	Serotonin 3b (5-HT3b) Receptor, Human	12	0.50	Binding ≤ 10μM
5HT3C_HUMAN	Q8WXA8	Serotonin 3c (5-HT3c) Receptor, Human	12	0.50	Binding ≤ 10μM
5HT3D_HUMAN	Q70Z44	Serotonin 3d (5-HT3d) Receptor, Human	12	0.50	Binding ≤ 10μM
5HT3E_HUMAN	A5X5Y0	Serotonin 3e (5-HT3e) Receptor, Human	12	0.50	Binding ≤ 10μM
5HT4R_RAT	Q62758	Serotonin 4 (5-HT4) Receptor, Rat	1200	0.38	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	340	0.41	Binding ≤ 10μM
CAC1C_RAT	P22002	Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat	5400	0.34	Binding ≤ 10μM
CAC1D_RAT	P27732	Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat	5400	0.34	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	240	0.42	Functional ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	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)	2.37	11.1	-36.38	1	4	1	41	294.378	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	10.62	-21.13	0	4	0	40	293.37	2	↓ MOL2 SDF SMILES Flexibase

32336

Analogs

6092158

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	1.13	-38.38	0	5	-1	85	200.557	2	↓ MOL2 SDF SMILES Flexibase

606383

Analogs

2016037

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Popular Name: Sertaconazole Sertaconazole

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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)	5.97	15.01	-41.33	1	3	1	28	438.787	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.97	14.5	-7.44	0	3	0	27	437.779	6	↓ MOL2 SDF SMILES Flexibase

2016037

Analogs

606383

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Popular Name: Sertaconazole Sertaconazole

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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)	5.97	14.47	-39.73	1	3	1	28	438.787	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.97	13.94	-7.73	0	3	0	27	437.779	6	↓ MOL2 SDF SMILES Flexibase

153318

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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)	1.09	2.56	-10.42	2	5	0	89	180.163	2	↓ MOL2 SDF SMILES Flexibase

2139141

Analogs

4015911
4015912
34588843
39294163
39294165

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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)	-0.89	3	-35.44	2	3	0	57	143.186	1	↓ MOL2 SDF SMILES Flexibase

4015912

Analogs

34588843
39294163
39294165
2139141

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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)	-0.89	-1.03	-36.66	2	3	0	56	143.186	1	↓ MOL2 SDF SMILES Flexibase

4015911

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4015912
34588843
39294163
39294165
2139141

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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)	-0.89	2.73	-36.66	2	3	0	57	143.186	1	↓ MOL2 SDF SMILES Flexibase

712025

Analogs

2139141
4015911
4015912
34588843
39294163

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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)	-0.89	3	-35.45	2	3	0	57	143.186	1	↓ MOL2 SDF SMILES Flexibase

35051195

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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)	1.09	0.35	-7.28	3	5	0	92	154.125	1	↓ MOL2 SDF SMILES Flexibase

4615112

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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)	3.50	0.55	-48.2	0	2	-1	40	228.065	2	↓ MOL2 SDF SMILES Flexibase

1693954

Analogs

2171323
39133590

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	6.43	-6.44	0	3	0	46	151.165	1	↓ MOL2 SDF SMILES Flexibase

13246

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	1080	0.76	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	4090	0.69	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	470	0.81	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	4720	0.68	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	4450	0.68	Binding ≤ 10μM
Q2PCB5-2-E	Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic	Eukaryotes	3210	0.70	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	470	0.81	Binding ≤ 1μM
Q2PCB5_DICLA	Q2PCB5	Carbonic Anhydrase, Dicla	3210	0.70	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	1080	0.76	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	470	0.81	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	4450	0.68	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	4720	0.68	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	4090	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)	0.88	0.14	-48.46	2	4	-1	81	153.113	1	↓ MOL2 SDF SMILES Flexibase

4384368

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)	1.53	3.57	-50.98	1	4	-1	69	175.167	1	↓ MOL2 SDF SMILES Flexibase

2019492

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-2-E	Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2900	0.35	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2900	0.35	Binding ≤ 10μM
SCN3A-2-E	Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2900	0.35	Binding ≤ 10μM
SCN8A-2-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2900	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A_HUMAN	P35498	Sodium Channel Protein Type I Alpha Subunit, Human	2900	0.35	Binding ≤ 10μM
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	2900	0.35	Binding ≤ 10μM
SCN3A_HUMAN	Q9NY46	Sodium Channel Protein Type III Alpha Subunit, Human	2900	0.35	Binding ≤ 10μM
SCN8A_HUMAN	Q9UQD0	Sodium Channel Protein Type VIII Alpha Subunit, Human	2900	0.35	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)	3.80	8.64	-36.76	3	5	1	66	309.43	11	↓ MOL2 SDF SMILES Flexibase

1845507

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-2-E	Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5050	0.67	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1_HUMAN	Q96RJ0	Trace Amine-associated Receptor 1, Human	5050	0.67	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)	1.16	4.6	-39.06	3	1	1	28	148.229	2	↓ MOL2 SDF SMILES Flexibase

4255444

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)	2.42	5.26	-35.69	0	0	-1	0	145.153	0	↓ MOL2 SDF SMILES Flexibase

1680076

Analogs

39291288
39291290

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	0.48	-28.63	2	1	1	16	142.266	0	↓ MOL2 SDF SMILES Flexibase

152318

Analogs

32005769
32005772

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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)	0.89	3.84	-45.59	0	3	-1	53	139.13	3	↓ MOL2 SDF SMILES Flexibase

3888730

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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	1.33	-50.16	2	5	-1	85	194.166	1	↓ MOL2 SDF SMILES Flexibase

19735203

Analogs

37039576
37039587
39120697
41227172
41227759

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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)	-0.96	0.15	-91.78	4	3	2	35	145.25	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.96	-2.33	-44.26	3	3	1	34	144.242	2	↓ MOL2 SDF SMILES Flexibase

1648205

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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)	1.69	5.45	-36.48	0	8	-1	132	211.109	3	↓ MOL2 SDF SMILES Flexibase

395520

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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)	-0.03	5.95	-51.43	0	5	-1	70	220.204	3	↓ MOL2 SDF SMILES Flexibase

395521

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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)	-0.03	5.96	-51.03	0	5	-1	70	220.204	3	↓ MOL2 SDF SMILES Flexibase

1641093

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	2.32	-5.57	0	7	0	108	230.563	3	↓ MOL2 SDF SMILES Flexibase

2577352

Analogs

37100924

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	-0.74	-42.91	2	1	1	17	196.701	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = amadis
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  WHERE c.free = 1 AND c.short_name LIKE 'amadis' 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

Permalink

//zinc12.docking.org/results/combination?catalog.name=amadis&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', {
        "catalog.name": "amadis"        

    });
</script>

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