ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-4-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	1900	1.33	Binding ≤ 10μM
TRPA1-5-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 6), Eukaryotic	Eukaryotes	5813	1.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1_HUMAN	O75762	Transient Receptor Potential Cation Channel Subfamily A Member 1, Human	1900	1.33	Binding ≤ 10μM
TRPA1_RAT	Q6RI86	Transient Receptor Potential Cation Channel Subfamily A Member 1, Rat	5813	1.22	Functional ≤ 10μM
TRPA1_HUMAN	O75762	Transient Receptor Potential Cation Channel Subfamily A Member 1, Human	1120	1.39	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)	2.25	3.02	-27.34	1	1	1	14	100.166	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	2.45	-1.96	0	1	0	12	99.158	2	↓ MOL2 SDF SMILES Flexibase

84397755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Indirubin Indirubin

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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)	2.18	5.48	-12.6	1	4	0	59	262.268	1	↓ MOL2 SDF SMILES Flexibase

72171096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: lupulone lupulone

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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

13246

Analogs

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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

22066252

Analogs

13779018

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Popular Name: quisqualic acid quisqualic 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)	-4.04	-4.73	-52.73	3	8	-1	139	188.119	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.04	-5.08	-89.4	2	8	-2	137	187.111	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.04	-7.92	-16.73	4	8	0	132	189.127	3	↓ MOL2 SDF SMILES Flexibase

13779018

Analogs

22066252

Draw Identity 99% 90% 80% 70%

Popular Name: QUISQUALIC ACID QUISQUALIC ACID

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FOLH1-1-E	Glutamate Carboxypeptidase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	9500	0.54	Binding ≤ 10μM
GRIA1-1-E	Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	80	0.76	Binding ≤ 10μM
GRIA2-4-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	80	0.76	Binding ≤ 10μM
GRIA3-4-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #4 Of 4), Eukaryotic	Eukaryotes	80	0.76	Binding ≤ 10μM
GRIA4-4-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #4 Of 5), Eukaryotic	Eukaryotes	80	0.76	Binding ≤ 10μM
GRIK1-3-E	Glutamate Receptor Ionotropic Kainate 1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	171	0.73	Binding ≤ 10μM
GRIK2-3-E	Glutamate Receptor Ionotropic Kainate 2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	150	0.73	Binding ≤ 10μM
GRIK3-3-E	Glutamate Receptor Ionotropic Kainate 3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	1670	0.62	Binding ≤ 10μM
GRIK4-2-E	Glutamate Receptor Ionotropic Kainate 4 (cluster #2 Of 2), Eukaryotic	Eukaryotes	150	0.73	Binding ≤ 10μM
GRIK5-1-E	Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.73	Binding ≤ 10μM
GRM1-2-E	Metabotropic Glutamate Receptor 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	200	0.72	Binding ≤ 10μM
GRM3-1-E	Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.82	Binding ≤ 10μM
GRM5-2-E	Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic	Eukaryotes	150	0.73	Binding ≤ 10μM
GRM7-1-E	Metabotropic Glutamate Receptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.82	Binding ≤ 10μM
GRM8-2-E	Metabotropic Glutamate Receptor 8 (cluster #2 Of 2), Eukaryotic	Eukaryotes	25	0.82	Binding ≤ 10μM
Q80T35-1-E	Metabotropic Glutamate Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.82	Binding ≤ 10μM
Q80T43-1-E	Metabotropic Glutamate Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.82	Binding ≤ 10μM
Q80T47-1-E	Metabotropic Glutamate Receptor 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.82	Binding ≤ 10μM
XCT-1-E	Cystine/glutamate Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.57	Binding ≤ 10μM
GRM1-3-E	Metabotropic Glutamate Receptor 1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	1100	0.64	Functional ≤ 10μM
GRM5-4-E	Metabotropic Glutamate Receptor 5 (cluster #4 Of 5), Eukaryotic	Eukaryotes	55	0.78	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	7300	0.55	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIK1_RAT	P22756	Glutamate Receptor Ionotropic Kainate 1, Rat	150	0.73	Binding ≤ 1μM
GRIK2_RAT	P42260	Glutamate Receptor Ionotropic Kainate 2, Rat	131.825674	0.74	Binding ≤ 1μM
GRIK3_RAT	P42264	Glutamate Receptor Ionotropic Kainate 3, Rat	150	0.73	Binding ≤ 1μM
GRIK4_RAT	Q01812	Glutamate Receptor Ionotropic Kainate 4, Rat	150	0.73	Binding ≤ 1μM
GRIK5_RAT	Q63273	Glutamate Receptor Ionotropic Kainate 5, Rat	150	0.73	Binding ≤ 1μM
GRIA1_MOUSE	P23818	Glutamate Receptor Ionotropic, AMPA 1, Mouse	80	0.76	Binding ≤ 1μM
GRIA2_MOUSE	P23819	Glutamate Receptor Ionotropic, AMPA 2, Mouse	80	0.76	Binding ≤ 1μM
GRIA3_MOUSE	Q9Z2W9	Glutamate Receptor Ionotropic, AMPA 3, Mouse	80	0.76	Binding ≤ 1μM
GRIA4_MOUSE	Q9Z2W8	Glutamate Receptor Ionotropic, AMPA 4, Mouse	80	0.76	Binding ≤ 1μM
GRM1_RAT	P23385	Metabotropic Glutamate Receptor 1, Rat	200	0.72	Binding ≤ 1μM
GRM1_HUMAN	Q13255	Metabotropic Glutamate Receptor 1, Human	10	0.86	Binding ≤ 1μM
GRM1_MOUSE	P97772	Metabotropic Glutamate Receptor 1, Mouse	25	0.82	Binding ≤ 1μM
Q80T43_MOUSE	Q80T43	Metabotropic Glutamate Receptor 2, Mouse	25	0.82	Binding ≤ 1μM
GRM3_MOUSE	Q9QYS2	Metabotropic Glutamate Receptor 3, Mouse	25	0.82	Binding ≤ 1μM
GRM5_RAT	P31424	Metabotropic Glutamate Receptor 5, Rat	200	0.72	Binding ≤ 1μM
Q80T47_MOUSE	Q80T47	Metabotropic Glutamate Receptor 5, Mouse	25	0.82	Binding ≤ 1μM
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	150	0.73	Binding ≤ 1μM
Q80T35_MOUSE	Q80T35	Metabotropic Glutamate Receptor 6, Mouse	25	0.82	Binding ≤ 1μM
GRM7_MOUSE	Q68ED2	Metabotropic Glutamate Receptor 7, Mouse	25	0.82	Binding ≤ 1μM
GRM8_MOUSE	P47743	Metabotropic Glutamate Receptor 8, Mouse	25	0.82	Binding ≤ 1μM
XCT_HUMAN	Q9UPY5	Cystine/glutamate Transporter, Human	5000	0.57	Binding ≤ 10μM
FOLH1_HUMAN	Q04609	Glutamate Carboxypeptidase II, Human	9500	0.54	Binding ≤ 10μM
GRIK1_RAT	P22756	Glutamate Receptor Ionotropic Kainate 1, Rat	150	0.73	Binding ≤ 10μM
GRIK2_RAT	P42260	Glutamate Receptor Ionotropic Kainate 2, Rat	131.825674	0.74	Binding ≤ 10μM
GRIK3_RAT	P42264	Glutamate Receptor Ionotropic Kainate 3, Rat	1380.38426	0.63	Binding ≤ 10μM
GRIK4_RAT	Q01812	Glutamate Receptor Ionotropic Kainate 4, Rat	150	0.73	Binding ≤ 10μM
GRIK5_RAT	Q63273	Glutamate Receptor Ionotropic Kainate 5, Rat	150	0.73	Binding ≤ 10μM
GRIA1_MOUSE	P23818	Glutamate Receptor Ionotropic, AMPA 1, Mouse	1300	0.63	Binding ≤ 10μM
GRIA2_MOUSE	P23819	Glutamate Receptor Ionotropic, AMPA 2, Mouse	80	0.76	Binding ≤ 10μM
GRIA2_RAT	P19491	Glutamate Receptor Ionotropic, AMPA 2, Rat	1300	0.63	Binding ≤ 10μM
GRIA3_MOUSE	Q9Z2W9	Glutamate Receptor Ionotropic, AMPA 3, Mouse	80	0.76	Binding ≤ 10μM
GRIA3_RAT	P19492	Glutamate Receptor Ionotropic, AMPA 3, Rat	1300	0.63	Binding ≤ 10μM
GRIA4_RAT	P19493	Glutamate Receptor Ionotropic, AMPA 4, Rat	1300	0.63	Binding ≤ 10μM
GRIA4_MOUSE	Q9Z2W8	Glutamate Receptor Ionotropic, AMPA 4, Mouse	80	0.76	Binding ≤ 10μM
GRM1_HUMAN	Q13255	Metabotropic Glutamate Receptor 1, Human	10	0.86	Binding ≤ 10μM
GRM1_RAT	P23385	Metabotropic Glutamate Receptor 1, Rat	200	0.72	Binding ≤ 10μM
GRM1_MOUSE	P97772	Metabotropic Glutamate Receptor 1, Mouse	25	0.82	Binding ≤ 10μM
Q80T43_MOUSE	Q80T43	Metabotropic Glutamate Receptor 2, Mouse	25	0.82	Binding ≤ 10μM
GRM3_MOUSE	Q9QYS2	Metabotropic Glutamate Receptor 3, Mouse	25	0.82	Binding ≤ 10μM
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	150	0.73	Binding ≤ 10μM
GRM5_RAT	P31424	Metabotropic Glutamate Receptor 5, Rat	200	0.72	Binding ≤ 10μM
Q80T47_MOUSE	Q80T47	Metabotropic Glutamate Receptor 5, Mouse	25	0.82	Binding ≤ 10μM
Q80T35_MOUSE	Q80T35	Metabotropic Glutamate Receptor 6, Mouse	25	0.82	Binding ≤ 10μM
GRM7_MOUSE	Q68ED2	Metabotropic Glutamate Receptor 7, Mouse	25	0.82	Binding ≤ 10μM
GRM8_MOUSE	P47743	Metabotropic Glutamate Receptor 8, Mouse	25	0.82	Binding ≤ 10μM
GRM1_HUMAN	Q13255	Metabotropic Glutamate Receptor 1, Human	1100	0.64	Functional ≤ 10μM
GRM1_RAT	P23385	Metabotropic Glutamate Receptor 1, Rat	900	0.65	Functional ≤ 10μM
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	55	0.78	Functional ≤ 10μM
GRM5_RAT	P31424	Metabotropic Glutamate Receptor 5, Rat	900	0.65	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	100	0.75	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)	-4.04	-4.9	-43.55	3	8	-1	139	188.119	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.04	-5.21	-87.71	2	8	-2	137	187.111	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.04	-7.81	-15.85	4	8	0	132	189.127	3	↓ MOL2 SDF SMILES Flexibase

388198

Analogs

558

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-5-E	Serotonin 3a (5-HT3a) Receptor (cluster #5 Of 5), Eukaryotic	Eukaryotes	24	0.97	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	24	0.97	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	24	0.97	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)	-0.55	-2.59	-48.05	5	3	1	68	154.189	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	-2.98	-5.39	4	3	0	66	153.181	2	↓ MOL2 SDF SMILES Flexibase

558

Analogs

388198

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-5-E	Serotonin 3a (5-HT3a) Receptor (cluster #5 Of 5), Eukaryotic	Eukaryotes	24	0.97	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	24	0.97	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	24	0.97	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)	-0.55	-2.67	-47.53	5	3	1	68	154.189	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	-3.12	-5.5	4	3	0	66	153.181	2	↓ MOL2 SDF SMILES Flexibase

4098704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Rhein Rhein

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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)	3.00	4.46	-50.47	2	6	-1	115	283.215	1	↓ MOL2 SDF SMILES Flexibase

895535

Analogs

34618471
34618473

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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)	-0.25	-4.69	-45.38	3	5	-1	100	197.166	3	↓ MOL2 SDF SMILES Flexibase

4097803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cucurbitacin i cucurbitacin i

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAL-2-E	Integrin Alpha-L (cluster #2 Of 2), Eukaryotic	Eukaryotes	950	0.23	Binding ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	0	0.00	Functional ≤ 10μM
Z80164-2-O	HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other	Other	0	0.00	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	3160	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAL_HUMAN	P20701	Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human	950	0.23	Binding ≤ 1μM
ITAL_HUMAN	P20701	Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human	950	0.23	Binding ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	3160	0.21	Functional ≤ 10μM
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	0.1	0.38	Functional ≤ 10μM
Z80164	Z80164	HT-1080 (Fibrosarcoma Cells)	0.47	0.35	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)	2.69	3.89	-15.77	4	7	0	132	514.659	4	↓ MOL2 SDF SMILES Flexibase

1532620

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
GABR1-2-E	GABA-B Receptor 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	60	1.44	Binding ≤ 10μM
GABR2-2-E	GABA-B Receptor 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	60	1.44	Binding ≤ 10μM
GBRA1-7-E	GABA Receptor Alpha-1 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	10000	1.00	Binding ≤ 10μM
GBRA2-8-E	GABA Receptor Alpha-2 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA3-8-E	GABA Receptor Alpha-3 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA4-7-E	GABA Receptor Alpha-4 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA5-8-E	GABA Receptor Alpha-5 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA6-7-E	GABA Receptor Alpha-6 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRB1-6-E	GABA Receptor Beta-1 Subunit (cluster #6 Of 6), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRB2-5-E	GABA Receptor Beta-2 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRB3-4-E	GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRD-3-E	GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRE-3-E	GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRG1-6-E	GABA Receptor Gamma-1 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRG2-6-E	GABA Receptor Gamma-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRG3-7-E	GABA Receptor Gamma-3 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRP-3-E	GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRT-5-E	GABA Receptor Theta Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
S6A11-1-E	GABA Transporter 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	1.03	Binding ≤ 10μM
S6A13-1-E	GABA Transporter 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	1.06	Binding ≤ 10μM
SC6A1-2-E	GABA Transporter 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	1.06	Binding ≤ 10μM
GABR1-1-E	GABA-B Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	1.15	Functional ≤ 10μM
GBRA1-5-E	GABA Receptor Alpha-1 Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA2-4-E	GABA Receptor Alpha-2 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA3-4-E	GABA Receptor Alpha-3 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA4-4-E	GABA Receptor Alpha-4 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA5-4-E	GABA Receptor Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
GBRA6-4-E	GABA Receptor Alpha-6 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1500	1.16	Functional ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
GBRR1-4-E	GABA Receptor Rho-1 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	800	1.22	Functional ≤ 10μM
GBRR2-2-E	GABA Receptor Rho-2 Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	1700	1.15	Functional ≤ 10μM
GBRR3-1-E	GABA Receptor Rho-3 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	1.15	Functional ≤ 10μM
S6A11-2-E	GABA Transporter 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
S6A12-1-E	Betaine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
S6A13-2-E	GABA Transporter 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
SC6A1-1-E	GABA Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
Z104301-3-O	GABA-A Receptor; Anion Channel (cluster #3 Of 8), Other	Other	49	1.46	Binding ≤ 10μM
Z50597-3-O	Rattus Norvegicus (cluster #3 Of 5), Other	Other	8600	1.01	Binding ≤ 10μM
Z50597-7-O	Rattus Norvegicus (cluster #7 Of 12), Other	Other	70	1.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	22	1.53	Binding ≤ 1μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRB1_HUMAN	P18505	GABA Receptor Beta-1 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRD_HUMAN	O14764	GABA Receptor Delta Subunit, Human	200	1.34	Binding ≤ 1μM
GBRE_HUMAN	P78334	GABA Receptor Epsilon Subunit, Human	200	1.34	Binding ≤ 1μM
GBRG1_RAT	P23574	GABA Receptor Gamma-1 Subunit, Rat	33	1.50	Binding ≤ 1μM
GBRG1_HUMAN	Q8N1C3	GABA Receptor Gamma-1 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRG3_HUMAN	Q99928	GABA Receptor Gamma-3 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRP_HUMAN	O00591	GABA Receptor Pi Subunit, Human	200	1.34	Binding ≤ 1μM
GBRT_HUMAN	Q9UN88	GABA Receptor Theta Subunit, Human	200	1.34	Binding ≤ 1μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	100	1.40	Binding ≤ 1μM
GABR1_RAT	Q9Z0U4	GABA-B Receptor 1, Rat	17	1.55	Binding ≤ 1μM
GABR1_HUMAN	Q9UBS5	GABA-B Receptor 1, Human	25	1.52	Binding ≤ 1μM
GABR2_RAT	O88871	GABA-B Receptor 2, Rat	17	1.55	Binding ≤ 1μM
GABR2_HUMAN	O75899	GABA-B Receptor 2, Human	25	1.52	Binding ≤ 1μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRA1_RAT	P62813	GABA Receptor Alpha-1 Subunit, Rat	10000	1.00	Binding ≤ 10μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	22	1.53	Binding ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRB1_HUMAN	P18505	GABA Receptor Beta-1 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRD_HUMAN	O14764	GABA Receptor Delta Subunit, Human	200	1.34	Binding ≤ 10μM
GBRE_HUMAN	P78334	GABA Receptor Epsilon Subunit, Human	200	1.34	Binding ≤ 10μM
GBRG1_RAT	P23574	GABA Receptor Gamma-1 Subunit, Rat	33	1.50	Binding ≤ 10μM
GBRG1_HUMAN	Q8N1C3	GABA Receptor Gamma-1 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRG3_HUMAN	Q99928	GABA Receptor Gamma-3 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRP_HUMAN	O00591	GABA Receptor Pi Subunit, Human	200	1.34	Binding ≤ 10μM
GBRT_HUMAN	Q9UN88	GABA Receptor Theta Subunit, Human	200	1.34	Binding ≤ 10μM
SC6A1_HUMAN	P30531	GABA Transporter 1, Human	5000	1.06	Binding ≤ 10μM
SC6A1_RAT	P23978	GABA Transporter 1, Rat	1620	1.16	Binding ≤ 10μM
S6A13_RAT	P31646	GABA Transporter 2, Rat	5000	1.06	Binding ≤ 10μM
S6A11_HUMAN	P48066	GABA Transporter 3, Human	7000	1.03	Binding ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	100	1.40	Binding ≤ 10μM
GABR1_RAT	Q9Z0U4	GABA-B Receptor 1, Rat	17	1.55	Binding ≤ 10μM
GABR1_HUMAN	Q9UBS5	GABA-B Receptor 1, Human	25	1.52	Binding ≤ 10μM
GABR2_RAT	O88871	GABA-B Receptor 2, Rat	17	1.55	Binding ≤ 10μM
GABR2_HUMAN	O75899	GABA-B Receptor 2, Human	25	1.52	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	8600	1.01	Binding ≤ 10μM
S6A12_RAT	P48056	Betaine Transporter, Rat	2000	1.14	Functional ≤ 10μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	1500	1.16	Functional ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	1500	1.16	Functional ≤ 10μM
GBRR1_HUMAN	P24046	GABA Receptor Rho-1 Subunit, Human	1190	1.18	Functional ≤ 10μM
GBRR2_HUMAN	P28476	GABA Receptor Rho-2 Subunit, Human	1700	1.15	Functional ≤ 10μM
GBRR3_HUMAN	A8MPY1	GABA Receptor Rho-3 Subunit, Human	1700	1.15	Functional ≤ 10μM
SC6A1_RAT	P23978	GABA Transporter 1, Rat	2000	1.14	Functional ≤ 10μM
S6A13_RAT	P31646	GABA Transporter 2, Rat	2000	1.14	Functional ≤ 10μM
S6A11_RAT	P31647	GABA Transporter 3, Rat	2000	1.14	Functional ≤ 10μM
GABR1_HUMAN	Q9UBS5	GABA-B Receptor 1, Human	1700	1.15	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	2000	1.14	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)	-1.10	0.98	-62.79	3	3	0	68	103.121	3	↓ MOL2 SDF SMILES Flexibase

18043251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Theophylline Theophylline

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	9800	0.54	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	9400	0.54	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.54	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	14	0.85	Binding ≤ 10μM
ADCY2-1-E	Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
ADCY3-1-E	Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
ADCY4-1-E	Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
ADCY5-1-E	Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
ADCY6-1-E	Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
ADCY8-2-E	Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4800	0.57	Functional ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4800	0.57	Functional ≤ 10μM
Z50597-2-O	Rattus Norvegicus (cluster #2 Of 5), Other	Other	9000	0.54	Binding ≤ 10μM
Z50512-5-O	Cavia Porcellus (cluster #5 Of 7), Other	Other	6520	0.56	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	150	0.73	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	0.6	0.99	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	150	0.73	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	0.6	0.99	Binding ≤ 1μM
AA2BR_RAT	P29276	Adenosine A2b Receptor, Rat	150	0.73	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	14	0.85	Binding ≤ 1μM
AA3R_RAT	P28647	Adenosine A3 Receptor, Rat	150	0.73	Binding ≤ 1μM
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	940	0.65	Binding ≤ 1μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	940	0.65	Binding ≤ 1μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	940	0.65	Binding ≤ 1μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	940	0.65	Binding ≤ 1μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	940	0.65	Binding ≤ 1μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	940	0.65	Binding ≤ 1μM
Z50597	Z50597	Rattus Norvegicus	150	0.73	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	2430	0.60	Binding ≤ 10μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	150	0.73	Binding ≤ 10μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	0.6	0.99	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	0.6	0.99	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	1310	0.63	Binding ≤ 10μM
AA2BR_RAT	P29276	Adenosine A2b Receptor, Rat	1310	0.63	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	2700	0.60	Binding ≤ 10μM
AA3R_RAT	P28647	Adenosine A3 Receptor, Rat	150	0.73	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	14	0.85	Binding ≤ 10μM
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	940	0.65	Binding ≤ 10μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	940	0.65	Binding ≤ 10μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	940	0.65	Binding ≤ 10μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	940	0.65	Binding ≤ 10μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	940	0.65	Binding ≤ 10μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	940	0.65	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	150	0.73	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	4800	0.57	Functional ≤ 10μM
AA2BR_RAT	P29276	Adenosine A2b Receptor, Rat	4800	0.57	Functional ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	9070	0.54	Functional ≤ 10μM
Z50512	Z50512	Cavia Porcellus	10000	0.54	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)	0.00	3.24	-11.33	1	6	0	73	180.167	0	↓ MOL2 SDF SMILES Flexibase

3977903

Analogs

3831599

Draw Identity 99% 90% 80% 70%

Popular Name: URSODIOL URSODIOL

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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)	4.25	7.71	-45.97	2	4	-1	81	391.572	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	5.74	-7.17	3	4	0	78	392.58	4	↓ MOL2 SDF SMILES Flexibase

3977902

Analogs

3831599

Draw Identity 99% 90% 80% 70%

Popular Name: URSODIOL URSODIOL

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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)	4.25	7.75	-47.16	2	4	-1	81	391.572	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	5.77	-6.78	3	4	0	78	392.58	4	↓ MOL2 SDF SMILES Flexibase

4978673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: stearic acid stearic 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)	8.07	13.64	-44.83	0	2	-1	40	283.476	16	↓ MOL2 SDF SMILES Flexibase

2233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tyramine Tyramine

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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	731	0.86	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1_HUMAN	Q96RJ0	Trace Amine-associated Receptor 1, Human	731	0.86	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)	0.44	0.46	-47.41	4	2	1	48	138.19	2	↓ MOL2 SDF SMILES Flexibase

1554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Salicylic acid Salicylic acid

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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	9920	0.70	Binding ≤ 10μM
CAH12-9-E	Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic	Eukaryotes	8800	0.71	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	7200	0.72	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	7120	0.72	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	7200	0.72	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	9900	0.70	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	7100	0.72	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	8800	0.71	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	3.11	-51.26	1	3	-1	60	137.114	1	↓ MOL2 SDF SMILES Flexibase

3802189

Analogs

4474613
4521470
4543724
4544257
8860490

Draw Identity 99% 90% 80% 70%

Popular Name: LINOLENIC ACID LINOLENIC ACID

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FFAR1-1-E	Free Fatty Acid Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5200	0.37	Functional ≤ 10μM
O3FA1-2-E	G-protein Coupled Receptor 120 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2600	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FFAR1_HUMAN	O14842	Free Fatty Acid Receptor 1, Human	5200	0.37	Functional ≤ 10μM
O3FA1_HUMAN	Q5NUL3	G-protein Coupled Receptor 120, Human	2600	0.39	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)	5.84	13.66	-43.79	0	2	-1	40	277.428	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.84	11.68	-5.61	1	2	0	37	278.436	13	↓ MOL2 SDF SMILES Flexibase

3777423

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)	6.13	13.66	-43.62	0	2	-1	40	277.428	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.13	11.68	-5.43	1	2	0	37	278.436	13	↓ MOL2 SDF SMILES Flexibase

8101126

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)	-1.20	-4.03	-29.86	6	3	1	77	60.08	0	↓ MOL2 SDF SMILES Flexibase

4097543

Analogs

34455267
1530444
1530448
901236

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)	-2.77	-9.64	-43.48	4	7	-1	130	193.131	1	↓ MOL2 SDF SMILES Flexibase

4213449

Analogs

1530444
1530448
901236

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)	-2.77	-9.44	-46.09	4	7	-1	130	193.131	1	↓ MOL2 SDF SMILES Flexibase

6072466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: palmitic acid palmitic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FABP4-2-E	Fatty Acid Binding Protein Adipocyte (cluster #2 Of 3), Eukaryotic	Eukaryotes	930	0.47	Binding ≤ 10μM
FABP5-2-E	Fatty Acid Binding Protein Epidermal (cluster #2 Of 2), Eukaryotic	Eukaryotes	802	0.47	Binding ≤ 10μM
FABPH-3-E	Fatty Acid Binding Protein Muscle (cluster #3 Of 3), Eukaryotic	Eukaryotes	2600	0.43	Binding ≤ 10μM
FABPI-2-E	Fatty Acid Binding Protein Intestinal (cluster #2 Of 3), Eukaryotic	Eukaryotes	1700	0.45	Binding ≤ 10μM
TLR2-1-E	Toll-like Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.41	Functional ≤ 10μM
Z80548-2-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 5), Other	Other	5000	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FABP4_HUMAN	P15090	Fatty Acid Binding Protein Adipocyte, Human	336	0.50	Binding ≤ 1μM
FABP5_HUMAN	Q01469	Fatty Acid Binding Protein Epidermal, Human	802	0.47	Binding ≤ 1μM
FABP4_HUMAN	P15090	Fatty Acid Binding Protein Adipocyte, Human	336	0.50	Binding ≤ 10μM
FABP5_HUMAN	Q01469	Fatty Acid Binding Protein Epidermal, Human	1200	0.46	Binding ≤ 10μM
FABPI_HUMAN	P12104	Fatty Acid Binding Protein Intestinal, Human	1700	0.45	Binding ≤ 10μM
FABPH_HUMAN	P05413	Fatty Acid Binding Protein Muscle, Human	2600	0.43	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	5000	0.41	Functional ≤ 10μM
TLR2_HUMAN	O60603	Toll-like Receptor 2, Human	5000	0.41	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)	7.06	2.36	-44.91	0	2	-1	40	255.422	14	↓ MOL2 SDF SMILES Flexibase

3938746

Analogs

5226647
5226650

Draw Identity 99% 90% 80% 70%

Popular Name: Reserpine Reserpine

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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)	5.01	11.7	-45.84	2	11	1	119	609.696	10	↓ MOL2 SDF SMILES Flexibase

3831404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quinine Quinine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	610	0.36	ADME/T ≤ 10μM
CP2DI-1-E	Cytochrome P450 2D18 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.34	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	94	0.41	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	652	0.36	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	81	0.41	Functional ≤ 10μM
Z50460-2-O	Leishmania Major (cluster #2 Of 4), Other	Other	9530	0.29	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	10000	0.29	Functional ≤ 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	4400	0.31	Binding ≤ 10μM
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	4400	0.31	Binding ≤ 10μM
SCN3A_HUMAN	Q9NY46	Sodium Channel Protein Type III Alpha Subunit, Human	4400	0.31	Binding ≤ 10μM
SCN8A_HUMAN	Q9UQD0	Sodium Channel Protein Type VIII Alpha Subunit, Human	4400	0.31	Binding ≤ 10μM
Z50460	Z50460	Leishmania Major	9410	0.29	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	100	0.41	Functional ≤ 10μM
Z50426	Z50426	Plasmodium Falciparum (isolate K1 / Thailand)	12	0.46	Functional ≤ 10μM
Z81138	Z81138	ScN2a (Scrapie-infected Neuroblastoma Cells)	10000	0.29	Functional ≤ 10μM
CP2DI_RAT	Q64680	Cytochrome P450 2D18, Rat	1700	0.34	ADME/T ≤ 10μM
CP2DQ_RAT	P10634	Cytochrome P450 2D2, Rat	94	0.41	ADME/T ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	1800	0.34	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	7.18	-40.05	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.62	-89.58	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

1319234

Analogs

1842530
2020519
4289113
4521307
6484901

Draw Identity 99% 90% 80% 70%

Popular Name: quinine sulfate quinine sulfate

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	6.23	-42.32	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.66	-92.63	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

895081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Citric acid Citric acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH4-6-E	Carbonic Anhydrase IV (cluster #6 Of 16), Eukaryotic	Eukaryotes	99	0.75	Binding ≤ 10μM
AROQ-1-B	3-dehydroquinate Dehydratase (cluster #1 Of 1), Bacterial	Bacteria	2500	0.60	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	99	0.75	Binding ≤ 1μM
AROQ_STRCO	P15474	3-dehydroquinate Dehydratase, Strco	7300	0.55	Binding ≤ 10μM
AROQ_HELPY	Q48255	3-dehydroquinate Dehydratase, Helpy	2500	0.60	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	99	0.75	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.98	3.22	-217.8	1	7	-3	141	189.099	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.98	1.24	-131.87	2	7	-2	138	190.107	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.98	-0.74	-64.58	3	7	-1	135	191.115	5	↓ MOL2 SDF SMILES Flexibase

895199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Levodopa Levodopa

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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)	-2.20	-0.91	-39.4	5	5	0	108	197.19	3	↓ MOL2 SDF SMILES Flexibase

3872989

Analogs

3995575
5855933
34599078

Draw Identity 99% 90% 80% 70%

Popular Name: kainic acid kainic 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)	-0.81	5.18	-75.46	2	5	-1	97	212.225	4	↓ MOL2 SDF SMILES Flexibase

1481864

Analogs

3995575
5855933
34599078

Draw Identity 99% 90% 80% 70%

Popular Name: kainic acid kainic 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)	-0.81	4.8	-77.14	2	5	-1	97	212.225	4	↓ MOL2 SDF SMILES Flexibase

3872987

Analogs

3995575
5855933
34599078

Draw Identity 99% 90% 80% 70%

Popular Name: kainic acid kainic 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)	-0.81	4.9	-80.27	2	5	-1	97	212.225	4	↓ MOL2 SDF SMILES Flexibase

2008786

Analogs

3995575
5855933
34599078

Draw Identity 99% 90% 80% 70%

Popular Name: kainic acid kainic 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)	-0.81	4.7	-80.4	2	5	-1	97	212.225	4	↓ MOL2 SDF SMILES Flexibase

18217584

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
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	190	1.18	Binding ≤ 10μM
HRH2-2-E	Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1200	1.04	Binding ≤ 10μM
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	77	1.24	Binding ≤ 10μM
HRH4-2-E	Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	75	1.25	Binding ≤ 10μM
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	45	1.29	Functional ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	1.08	Functional ≤ 10μM
HRH3-2-E	Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	88	1.23	Functional ≤ 10μM
HRH4-2-E	Histamine H4 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1800	1.01	Functional ≤ 10μM
Z50512-3-O	Cavia Porcellus (cluster #3 Of 7), Other	Other	980	1.05	Functional ≤ 10μM
Z50597-3-O	Rattus Norvegicus (cluster #3 Of 12), Other	Other	62	1.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	13	1.38	Binding ≤ 1μM
HRH2_HUMAN	P25021	Histamine H2 Receptor, Human	463	1.11	Binding ≤ 1μM
HRH3_MOUSE	P58406	Histamine H3 Receptor, Mouse	68	1.25	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	10	1.40	Binding ≤ 1μM
HRH4_RAT	Q91ZY1	Histamine H4 Receptor, Rat	63.0957344	1.26	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	11.6	1.39	Binding ≤ 1μM
HRH4_MOUSE	Q91ZY2	Histamine H4 Receptor, Mouse	79.4328235	1.24	Binding ≤ 1μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	13	1.38	Binding ≤ 10μM
HRH2_HUMAN	P25021	Histamine H2 Receptor, Human	1200	1.04	Binding ≤ 10μM
HRH2_CAVPO	P47747	Histamine H2 Receptor, Guinea Pig	1200	1.04	Binding ≤ 10μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	10	1.40	Binding ≤ 10μM
HRH3_MOUSE	P58406	Histamine H3 Receptor, Mouse	68	1.25	Binding ≤ 10μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	11.6	1.39	Binding ≤ 10μM
HRH4_MOUSE	Q91ZY2	Histamine H4 Receptor, Mouse	79.4328235	1.24	Binding ≤ 10μM
HRH4_RAT	Q91ZY1	Histamine H4 Receptor, Rat	63.0957344	1.26	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	1000	1.05	Functional ≤ 10μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1000	1.05	Functional ≤ 10μM
HRH2_HUMAN	P25021	Histamine H2 Receptor, Human	650	1.08	Functional ≤ 10μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	88	1.23	Functional ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	62	1.26	Functional ≤ 10μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	1800	1.01	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	62	1.26	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)	-0.85	0.85	-42.34	4	3	1	56	112.156	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.85	1.31	-96.9	5	3	2	58	113.164	2	↓ MOL2 SDF SMILES Flexibase

4474696

Analogs

5972968
12504416
13507096
13507098
13507099

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FABP4-2-E	Fatty Acid Binding Protein Adipocyte (cluster #2 Of 3), Eukaryotic	Eukaryotes	180	0.43	Binding ≤ 10μM
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	940	0.38	Functional ≤ 10μM
Z50643-1-O	Hepatitis C Virus (cluster #1 Of 5), Other	Other	10000	0.32	Functional ≤ 10μM
Z80548-2-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 5), Other	Other	5	0.53	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FABP4_HUMAN	P15090	Fatty Acid Binding Protein Adipocyte, Human	180	0.43	Binding ≤ 1μM
FABP4_HUMAN	P15090	Fatty Acid Binding Protein Adipocyte, Human	180	0.43	Binding ≤ 10μM
Z50643	Z50643	Hepatitis C Virus	10000	0.32	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	940	0.38	Functional ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	180	0.43	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)	6.42	14.92	-43.78	0	2	-1	40	303.466	14	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.42	12.94	-5.78	1	2	0	37	304.474	14	↓ MOL2 SDF SMILES Flexibase

5567588

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)	-0.45	-7.79	-55.22	5	9	-1	167	353.303	5	↓ MOL2 SDF SMILES Flexibase

1532490

Analogs

3919243
3947475
3947476
4096248
4102407

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	-0.45	-8.03	-50.97	5	9	-1	167	353.303	5	↓ MOL2 SDF SMILES Flexibase

3947475

Analogs

3947476
4096248
4102407
6482465
12153524

Draw Identity 99% 90% 80% 70%

Popular Name:

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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)	-0.45	-8.39	-51.55	5	9	-1	167	353.303	5	↓ MOL2 SDF SMILES Flexibase

1532729

Analogs

1544807
22060223
22060226

Draw Identity 99% 90% 80% 70%

Popular Name: Thioctic acid Thioctic 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)	2.25	8.46	-48.23	0	2	-1	40	205.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.48	-10.28	1	2	0	37	206.332	5	↓ MOL2 SDF SMILES Flexibase

1544807

Analogs

22060223
22060226
1532729

Draw Identity 99% 90% 80% 70%

Popular Name: Lipoic acid Lipoic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-6-E	Acetylcholinesterase (cluster #6 Of 12), Eukaryotic	Eukaryotes	1	1.05	Binding ≤ 10μM
PGH2-6-E	Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_HUMAN	P22303	Acetylcholinesterase, Human	1	1.05	Binding ≤ 1μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	0.1	1.17	Binding ≤ 1μM
ACES_HUMAN	P22303	Acetylcholinesterase, Human	1	1.05	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	0.1	1.17	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)	2.25	8.4	-47.34	0	2	-1	40	205.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.42	-9.4	1	2	0	37	206.332	5	↓ MOL2 SDF SMILES Flexibase

1795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: nicotinic acid nicotinic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HCAR2-2-E	HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic	Eukaryotes	270	1.02	Binding ≤ 10μM
HCAR2-2-E	HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic	Eukaryotes	29	1.17	Functional ≤ 10μM
Z50588-6-O	Canis Familiaris (cluster #6 Of 7), Other	Other	2700	0.87	Functional ≤ 10μM
Z50597-8-O	Rattus Norvegicus (cluster #8 Of 12), Other	Other	960	0.94	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	140	1.07	Binding ≤ 1μM
HCAR2_RAT	Q80Z39	HM74 Nicotinic Acid GPCR, Rat	33	1.16	Binding ≤ 1μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	1000	0.93	Binding ≤ 1μM
HCAR2_RAT	Q80Z39	HM74 Nicotinic Acid GPCR, Rat	33	1.16	Binding ≤ 10μM
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	140	1.07	Binding ≤ 10μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	1000	0.93	Binding ≤ 10μM
Z50588	Z50588	Canis Familiaris	2700	0.87	Functional ≤ 10μM
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	29	1.17	Functional ≤ 10μM
HCAR2_RAT	Q80Z39	HM74 Nicotinic Acid GPCR, Rat	39	1.15	Functional ≤ 10μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	100	1.09	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	1700	0.90	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)	0.27	3.29	-45.83	0	3	-1	53	122.103	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	3.74	-46.83	1	3	0	54	123.111	1	↓ MOL2 SDF SMILES Flexibase

6845860

Analogs

33822153
4529321

Draw Identity 99% 90% 80% 70%

Popular Name: oleic acid oleic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FAAH1-4-E	Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic	Eukaryotes	6000	0.37	Binding ≤ 10μM
FABP4-2-E	Fatty Acid Binding Protein Adipocyte (cluster #2 Of 3), Eukaryotic	Eukaryotes	185	0.47	Binding ≤ 10μM
FABP5-2-E	Fatty Acid Binding Protein Epidermal (cluster #2 Of 2), Eukaryotic	Eukaryotes	248	0.46	Binding ≤ 10μM
FABPL-1-E	Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic	Eukaryotes	900	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FABP4_HUMAN	P15090	Fatty Acid Binding Protein Adipocyte, Human	185	0.47	Binding ≤ 1μM
FABP5_HUMAN	Q01469	Fatty Acid Binding Protein Epidermal, Human	248	0.46	Binding ≤ 1μM
FABPL_HUMAN	P07148	Fatty Acid-binding Protein, Liver, Human	200	0.47	Binding ≤ 1μM
FABPL_RAT	P02692	Fatty Acid-binding Protein, Liver, Rat	180	0.47	Binding ≤ 1μM
FAAH1_HUMAN	O00519	Anandamide Amidohydrolase, Human	6000	0.37	Binding ≤ 10μM
FABP4_HUMAN	P15090	Fatty Acid Binding Protein Adipocyte, Human	185	0.47	Binding ≤ 10μM
FABP5_HUMAN	Q01469	Fatty Acid Binding Protein Epidermal, Human	248	0.46	Binding ≤ 10μM
FABPL_HUMAN	P07148	Fatty Acid-binding Protein, Liver, Human	200	0.47	Binding ≤ 10μM
FABPL_RAT	P02692	Fatty Acid-binding Protein, Liver, Rat	180	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)	7.58	13.34	-45.08	0	2	-1	40	281.46	15	↓ MOL2 SDF SMILES Flexibase

22064260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MUSCIMOL MUSCIMOL

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-5-E	Adenosine Receptor A3 (cluster #5 Of 6), Eukaryotic	Eukaryotes	16	1.36	Binding ≤ 10μM
GBRA1-5-E	GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRA2-7-E	GABA Receptor Alpha-2 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRA3-6-E	GABA Receptor Alpha-3 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRA4-6-E	GABA Receptor Alpha-4 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRA5-5-E	GABA Receptor Alpha-5 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRA6-5-E	GABA Receptor Alpha-6 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRB1-5-E	GABA Receptor Beta-1 Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRB2-3-E	GABA Receptor Beta-2 Subunit (cluster #3 Of 7), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRB3-3-E	GABA Receptor Beta-3 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRD-2-E	GABA Receptor Delta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRE-2-E	GABA Receptor Epsilon Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRG1-3-E	GABA Receptor Gamma-1 Subunit (cluster #3 Of 7), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRG2-4-E	GABA Receptor Gamma-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRG3-6-E	GABA Receptor Gamma-3 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRP-2-E	GABA Receptor Pi Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRT-3-E	GABA Receptor Theta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRA1-3-E	GABA Receptor Alpha-1 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRA2-3-E	GABA Receptor Alpha-2 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRA3-3-E	GABA Receptor Alpha-3 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRA4-3-E	GABA Receptor Alpha-4 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRA5-2-E	GABA Receptor Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRR1-2-E	GABA Receptor Rho-1 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	2300	0.99	Functional ≤ 10μM
GBRR2-1-E	GABA Receptor Rho-2 Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	1.02	Functional ≤ 10μM
Z104301-6-O	GABA-A Receptor; Anion Channel (cluster #6 Of 8), Other	Other	6	1.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	16	1.36	Binding ≤ 1μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRB1_HUMAN	P18505	GABA Receptor Beta-1 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRD_HUMAN	O14764	GABA Receptor Delta Subunit, Human	11	1.39	Binding ≤ 1μM
GBRE_HUMAN	P78334	GABA Receptor Epsilon Subunit, Human	11	1.39	Binding ≤ 1μM
GBRG1_RAT	P23574	GABA Receptor Gamma-1 Subunit, Rat	6	1.44	Binding ≤ 1μM
GBRG1_HUMAN	Q8N1C3	GABA Receptor Gamma-1 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRG3_HUMAN	Q99928	GABA Receptor Gamma-3 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRP_HUMAN	O00591	GABA Receptor Pi Subunit, Human	11	1.39	Binding ≤ 1μM
GBRT_HUMAN	Q9UN88	GABA Receptor Theta Subunit, Human	11	1.39	Binding ≤ 1μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	10	1.40	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	16	1.36	Binding ≤ 10μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRB1_HUMAN	P18505	GABA Receptor Beta-1 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRD_HUMAN	O14764	GABA Receptor Delta Subunit, Human	11	1.39	Binding ≤ 10μM
GBRE_HUMAN	P78334	GABA Receptor Epsilon Subunit, Human	11	1.39	Binding ≤ 10μM
GBRG1_RAT	P23574	GABA Receptor Gamma-1 Subunit, Rat	6	1.44	Binding ≤ 10μM
GBRG1_HUMAN	Q8N1C3	GABA Receptor Gamma-1 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRG3_HUMAN	Q99928	GABA Receptor Gamma-3 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRP_HUMAN	O00591	GABA Receptor Pi Subunit, Human	11	1.39	Binding ≤ 10μM
GBRT_HUMAN	Q9UN88	GABA Receptor Theta Subunit, Human	11	1.39	Binding ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	10	1.40	Binding ≤ 10μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRR1_HUMAN	P24046	GABA Receptor Rho-1 Subunit, Human	1400	1.02	Functional ≤ 10μM
GBRR2_HUMAN	P28476	GABA Receptor Rho-2 Subunit, Human	1400	1.02	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)	-0.25	-3.98	-69.85	3	4	0	77	114.104	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	-4.38	-47.41	2	4	-1	75	113.096	1	↓ MOL2 SDF SMILES Flexibase

1532552

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
Z80712-6-O	T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other	Other	7400	1.20	Functional ≤ 10μM
Z81252-6-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other	Other	1280	1.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	1280	1.37	Functional ≤ 10μM
Z80712	Z80712	T47D (Breast Carcinoma Cells)	7400	1.20	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)	-1.54	-1.56	-97.63	6	2	2	55	90.17	3	↓ MOL2 SDF SMILES Flexibase

39090

Analogs

39089

Draw Identity 99% 90% 80% 70%

Popular Name: DL-Adrenaline DL-Adrenaline

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	45	0.79	Binding ≤ 10μM
ADA2B-4-E	Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	45	0.79	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	45	0.79	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.58	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	45	0.79	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	45	0.79	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	45	0.79	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	45	0.79	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	45	0.79	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	45	0.79	Binding ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	3700	0.58	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)	-0.06	-2.87	-46.53	5	4	1	77	184.215	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-4.37	-7.91	4	4	0	73	183.207	3	↓ MOL2 SDF SMILES Flexibase

39089

Analogs

39090

Draw Identity 99% 90% 80% 70%

Popular Name: L-Adrenaline L-Adrenaline

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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	17	0.84	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	17	0.84	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	17	0.84	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	38	0.80	Binding ≤ 10μM
ADA2B-4-E	Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	38	0.80	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	38	0.80	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.61	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	720	0.66	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4000	0.58	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	400	0.69	Functional ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	300	0.70	Functional ≤ 10μM
ADA2B-2-E	Alpha-2b Adrenergic Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	300	0.70	Functional ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	300	0.70	Functional ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.71	Functional ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.71	Functional ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.71	Functional ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	2800	0.60	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 1), Other	Other	4073	0.58	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	400	0.69	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	200	0.72	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	17	0.84	Binding ≤ 1μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	17	0.84	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	17	0.84	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	5	0.89	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	13	0.85	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	13	0.85	Binding ≤ 1μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	5	0.89	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	13	0.85	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	5	0.89	Binding ≤ 1μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	630	0.67	Binding ≤ 1μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	660	0.67	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1600	0.62	Binding ≤ 10μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	17	0.84	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	2000	0.61	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	17	0.84	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	17	0.84	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	13	0.85	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	5	0.89	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	13	0.85	Binding ≤ 10μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	5	0.89	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	13	0.85	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	5	0.89	Binding ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	1100	0.64	Binding ≤ 10μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	3000	0.59	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	630	0.67	Binding ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1100	0.64	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	4000	0.58	Binding ≤ 10μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	4073	0.58	Functional ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	400	0.69	Functional ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	300	0.70	Functional ≤ 10μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	300	0.70	Functional ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	300	0.70	Functional ≤ 10μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	15	0.84	Functional ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	230	0.71	Functional ≤ 10μM
ADRB2_RAT	P10608	Beta-2 Adrenergic Receptor, Rat	230	0.71	Functional ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	15	0.84	Functional ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	230	0.71	Functional ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	31	0.81	Functional ≤ 10μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	230	0.71	Functional ≤ 10μM
Z50512	Z50512	Cavia Porcellus	400	0.69	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)	-0.06	-2.8	-45.1	5	4	1	77	184.215	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-4.26	-7.35	4	4	0	73	183.207	3	↓ MOL2 SDF SMILES Flexibase

57624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Norepinephrine Norepinephrine

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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	5000	0.62	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2600	0.65	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2600	0.65	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	750	0.71	Binding ≤ 10μM
ADA2B-4-E	Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	78	0.83	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	750	0.71	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.65	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.61	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.70	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.80	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	150	0.80	Functional ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.85	Functional ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	52	0.85	Functional ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.85	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	7300	0.60	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 1), Other	Other	200	0.78	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1500	0.68	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	1000	0.70	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	16	0.91	Binding ≤ 1μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	16	0.91	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	16	0.91	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	110	0.81	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	16	0.91	Binding ≤ 1μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	30	0.88	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	16	0.91	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	16	0.91	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	30	0.88	Binding ≤ 1μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	400	0.75	Binding ≤ 1μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	1000	0.70	Binding ≤ 1μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1000	0.70	Binding ≤ 1μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	1000	0.70	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1000	0.70	Binding ≤ 10μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	16	0.91	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	1500	0.68	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	2600	0.65	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	16	0.91	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	2600	0.65	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	16	0.91	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	16	0.91	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	110	0.81	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	16	0.91	Binding ≤ 10μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	30	0.88	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	16	0.91	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	30	0.88	Binding ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	1000	0.70	Binding ≤ 10μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	400	0.75	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	3980	0.63	Binding ≤ 10μM
ADRB2_BOVIN	Q28044	Beta-2 Adrenergic Receptor, Bovin	6000	0.61	Binding ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1000	0.70	Binding ≤ 10μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	1000	0.70	Binding ≤ 10μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1.2	1.04	Functional ≤ 10μM
ADA1A_RABIT	O02824	Alpha-1a Adrenergic Receptor, Rabit	150	0.80	Functional ≤ 10μM
ADA1D_RABIT	O02666	Alpha-1d Adrenergic Receptor, Rabit	150	0.80	Functional ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	52	0.85	Functional ≤ 10μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	10000	0.58	Functional ≤ 10μM
ADRB2_RAT	P10608	Beta-2 Adrenergic Receptor, Rat	52	0.85	Functional ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	213	0.78	Functional ≤ 10μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	1580	0.68	Functional ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	2600	0.65	Functional ≤ 10μM
Z50512	Z50512	Cavia Porcellus	1500	0.68	Functional ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	0.1	1.17	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)	-1.04	-4.68	-50.09	6	4	1	88	170.188	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.04	-5.06	-7.63	5	4	0	87	169.18	2	↓ MOL2 SDF SMILES Flexibase

57623

Analogs

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Popular Name: noradrenaline noradrenaline

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.60	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425	Z50425	Plasmodium Falciparum	7943.28235	0.59	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)	-1.04	-4.76	-51.58	6	4	1	88	170.188	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.04	-5.21	-8.21	5	4	0	87	169.18	2	↓ MOL2 SDF SMILES Flexibase

5224164

Analogs

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Popular Name: acetic acid acetic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FYN-5-E	Tyrosine-protein Kinase FYN (cluster #5 Of 5), Eukaryotic	Eukaryotes	900	2.12	Binding ≤ 10μM
LCK-4-E	Tyrosine-protein Kinase LCK (cluster #4 Of 4), Eukaryotic	Eukaryotes	640	2.17	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FYN_HUMAN	P06241	Tyrosine-protein Kinase FYN, Human	900	2.12	Binding ≤ 1μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	640	2.17	Binding ≤ 1μM
FYN_HUMAN	P06241	Tyrosine-protein Kinase FYN, Human	900	2.12	Binding ≤ 10μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	1300	2.06	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)	-0.23	1.16	-44.05	0	2	-1	40	59.044	0	↓ MOL2 SDF SMILES Flexibase

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