ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	7.92	-47.26	1	3	-1	60	317.449	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	5.92	-4.29	2	3	0	58	318.457	1	↓ MOL2 SDF SMILES Flexibase

53147422

Analogs

1698429
3978730

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Popular Name: Ajmalicine Ajmalicine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.44	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	15	0.42	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	5	0.45	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	289	0.35	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.44	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	8.2	0.44	Binding ≤ 1μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	14.5	0.42	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	5	0.45	Binding ≤ 1μM
CAC1C_RAT	P22002	Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat	289	0.35	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	8.2	0.44	Binding ≤ 10μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	14.5	0.42	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	5	0.45	Binding ≤ 10μM
CAC1C_RAT	P22002	Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat	289	0.35	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	1100	0.32	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

28967259

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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)	8.08	12.44	-1.17	1	1	0	20	426.729	0	↓ MOL2 SDF SMILES Flexibase

105086

Analogs

4096945
4096947
6484599

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Popular Name: Taxifolin Taxifolin

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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)	0.71	-3.79	-12.73	5	7	0	127	304.254	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.71	-4.14	-13.36	5	7	0	127	304.254	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	-3.14	-52.96	4	7	-1	130	303.246	1	↓ MOL2 SDF SMILES Flexibase

20135334

Analogs

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Popular Name: methyl methyl

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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)	1.41	5.3	-12.9	0	6	0	85	228.229	5	↓ MOL2 SDF SMILES Flexibase

4363942

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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)	2.21	2.23	-13.07	0	8	0	111	332.359	9	↓ MOL2 SDF SMILES Flexibase

2573574

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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)	1.00	-1.66	-43.22	0	4	-1	65	203.63	3	↓ MOL2 SDF SMILES Flexibase

169889

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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)	0.79	5.27	-51.98	0	6	-1	99	213.194	4	↓ MOL2 SDF SMILES Flexibase

36337239

Analogs

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Popular Name: ethyl ethyl

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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)	2.81	6.68	-8.94	0	6	0	85	276.701	6	↓ MOL2 SDF SMILES Flexibase

34098825

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	6.27	-12.37	0	6	0	85	242.256	6	↓ MOL2 SDF SMILES Flexibase

39811

Analogs

4632590

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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	1070	0.70	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	8010	0.59	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	6680	0.60	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	980	0.70	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	7570	0.60	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	9600	0.59	Binding ≤ 10μM
CAH5A-8-E	Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic	Eukaryotes	5960	0.61	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	7760	0.60	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	6720	0.60	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	5230	0.62	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	5330	0.62	Binding ≤ 10μM
Z50594-8-O	Mus Musculus (cluster #8 Of 9), Other	Other	190	0.78	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	980	0.70	Binding ≤ 1μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	1070	0.70	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	980	0.70	Binding ≤ 10μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	7570	0.60	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	9600	0.59	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	5330	0.62	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	5960	0.61	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	7760	0.60	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	6720	0.60	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	5230	0.62	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	8010	0.59	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	6680	0.60	Binding ≤ 10μM
Z50594	Z50594	Mus Musculus	190	0.78	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	2.5	-50.43	1	3	-1	60	163.152	2	↓ MOL2 SDF SMILES Flexibase

1747861

Analogs

39289888

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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)	-0.04	5.67	-64.52	0	8	-1	119	295.223	7	↓ MOL2 SDF SMILES Flexibase

3964583

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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)	7.43	5.36	-56.15	0	4	-1	66	497.74	3	↓ MOL2 SDF SMILES Flexibase

900216

Analogs

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Popular Name: Kokusaginine Kokusaginine

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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)	2.50	3.65	-26.73	1	5	1	55	260.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	2.62	-11.37	0	5	0	54	259.261	3	↓ MOL2 SDF SMILES Flexibase

897460

Analogs

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Popular Name: LS-73773 LS-73773

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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)	0.85	2.75	-29.23	5	3	1	64	128.199	3	↓ MOL2 SDF SMILES Flexibase

19795938

Analogs

34690226
34690227
34690228

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Popular Name: Celastrol Celastrol

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HSF1-1-E	Heat Shock Factor Protein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2600	0.24	Binding ≤ 10μM
PTN11-2-E	Protein-tyrosine Phosphatase 2C (cluster #2 Of 3), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	80	0.30	Functional ≤ 10μM
Z80387-2-O	PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #2 Of 3), Other	Other	3150	0.23	Functional ≤ 10μM
Z80418-3-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other	Other	270	0.28	Functional ≤ 10μM
Z81170-2-O	LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other	Other	2500	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HSF1_HUMAN	Q00613	Heat Shock Factor Protein 1, Human	1100	0.25	Binding ≤ 10μM
PTN11_HUMAN	Q06124	Protein-tyrosine Phosphatase 2C, Human	3300	0.23	Binding ≤ 10μM
Z50587	Z50587	Homo Sapiens	110	0.30	Functional ≤ 10μM
Z81170	Z81170	LNCaP (Prostate Carcinoma)	2500	0.24	Functional ≤ 10μM
Z80387	Z80387	PC-12 (Adrenal Phaeochromacytoma Cells)	3150	0.23	Functional ≤ 10μM
Z80418	Z80418	RAW264.7 (Monocytic-macrophage Leukemia Cells)	230	0.28	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.06	12.71	-61.14	1	4	-1	77	449.611	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.06	10.72	-16.51	2	4	0	75	450.619	1	↓ MOL2 SDF SMILES Flexibase

15120543

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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)	5.53	10.44	-51.21	0	3	-1	49	287.379	7	↓ MOL2 SDF SMILES Flexibase

73032

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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)	1.51	5.75	-45.52	0	5	-1	68	239.247	6	↓ MOL2 SDF SMILES Flexibase

1607834

Analogs

8829465

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Popular Name: Mitraphylline Mitraphylline

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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	0.99	-49.14	2	6	1	69	369.441	2	↓ MOL2 SDF SMILES Flexibase

4995171

Analogs

8829465

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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	7.93	-48.95	2	6	1	69	369.441	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	5.66	-9.91	1	6	0	68	368.433	2	↓ MOL2 SDF SMILES Flexibase

152561

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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)	1.54	5.5	-47.59	0	5	-1	68	237.231	5	↓ MOL2 SDF SMILES Flexibase

1870371

Analogs

12410298
13099346

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Popular Name: PIPERIC ACID PIPERIC 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)	2.32	0.57	-52.07	0	4	-1	59	217.2	3	↓ MOL2 SDF SMILES Flexibase

164777

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	3500	0.69	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR_HUMAN	P15121	Aldose Reductase, Human	3500	0.69	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.30	2.13	-51.49	1	3	-1	60	151.141	2	↓ MOL2 SDF SMILES Flexibase

1554

Analogs

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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

4102166

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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)	-2.15	-12.92	-54.49	5	10	-1	168	373.334	5	↓ MOL2 SDF SMILES Flexibase

28536305

Analogs

33831555

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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)	4.67	10.86	-53.01	0	3	-1	53	315.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	9.03	-7.28	1	3	0	50	316.441	4	↓ MOL2 SDF SMILES Flexibase

338275

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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)	1.19	2.2	-46.94	1	4	-1	70	167.14	2	↓ MOL2 SDF SMILES Flexibase

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

3941105

Analogs

3947453
3947454
3947455
3947456
3978825

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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)	6.79	1.9	-46.86	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase

15119467

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)	3.05	5.92	-50.73	0	3	-1	49	203.217	1	↓ MOL2 SDF SMILES Flexibase

4097714

Analogs

4716552
4995154
4995155
4995156
8951991

Draw Identity 99% 90% 80% 70%

Popular Name: Betulinic acid Betulinic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOLB-2-E	DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic	Eukaryotes	6500	0.22	Binding ≤ 10μM
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2170	0.24	Functional ≤ 10μM
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z103202-1-O	8505C (cluster #1 Of 2), Other	Other	7260	0.22	Functional ≤ 10μM
Z50425-4-O	Plasmodium Falciparum (cluster #4 Of 22), Other	Other	5200	0.22	Functional ≤ 10μM
Z50459-6-O	Leishmania Donovani (cluster #6 Of 8), Other	Other	4100	0.23	Functional ≤ 10μM
Z50602-3-O	Human Herpesvirus 1 (cluster #3 Of 5), Other	Other	8200	0.22	Functional ≤ 10μM
Z50607-8-O	Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other	Other	3100	0.23	Functional ≤ 10μM
Z50636-1-O	Sindbis Virus (cluster #1 Of 3), Other	Other	500	0.27	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	7000	0.22	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	6480	0.22	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	6650	0.22	Functional ≤ 10μM
Z80897-2-O	H9 (T-lymphoid Cells) (cluster #2 Of 2), Other	Other	1400	0.25	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	36	0.32	Functional ≤ 10μM
Z81072-2-O	Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other	Other	27	0.32	Functional ≤ 10μM
Z81247-4-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other	Other	26	0.32	Functional ≤ 10μM
Z80897-2-O	H9 (T-lymphoid Cells) (cluster #2 Of 2), Other	Other	900	0.26	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOLB_RAT	P06766	DNA Polymerase Beta, Rat	6500	0.22	Binding ≤ 10μM
Z103202	Z103202	8505C	6700	0.22	Functional ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	6650	0.22	Functional ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	0.1	0.42	Functional ≤ 10μM
GPBAR_HUMAN	Q8TDU6	G-protein Coupled Bile Acid Receptor 1, Human	1040	0.25	Functional ≤ 10μM
Z80897	Z80897	H9 (T-lymphoid Cells)	1400	0.25	Functional ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	26	0.32	Functional ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	36.4	0.32	Functional ≤ 10μM
Z50602	Z50602	Human Herpesvirus 1	8200	0.22	Functional ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	1400	0.25	Functional ≤ 10μM
Z81072	Z81072	Jurkat (Acute Leukemic T-cells)	26.9	0.32	Functional ≤ 10μM
Z50459	Z50459	Leishmania Donovani	2600	0.24	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	5200	0.22	Functional ≤ 10μM
Z50636	Z50636	Sindbis Virus	457.08819	0.27	Functional ≤ 10μM
Z80482	Z80482	SK-MEL-2 (Melanoma Cells)	7000	0.22	Functional ≤ 10μM
Z80526	Z80526	SW480 (Colon Adenocarcinoma Cells)	6400	0.22	Functional ≤ 10μM
Z80897	Z80897	H9 (T-lymphoid Cells)	1400	0.25	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)	7.04	12.1	-48.88	1	3	-1	60	455.703	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	10.34	-5.48	2	3	0	58	456.711	2	↓ MOL2 SDF SMILES Flexibase

1504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gallic acid Gallic 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	3200	0.64	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	7780	0.60	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	9860	0.58	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	7030	0.60	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	2250	0.66	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	7490	0.60	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	9800	0.58	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	4080	0.63	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	9970	0.58	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	6130	0.61	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	6070	0.61	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	6990	0.60	Binding ≤ 10μM
Q2PCB5-2-E	Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic	Eukaryotes	4130	0.63	Binding ≤ 10μM
Z100766-1-O	Radical Scavenging Activity (cluster #1 Of 2), Other	Other	7300	0.60	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q2PCB5_DICLA	Q2PCB5	Carbonic Anhydrase, Dicla	4130	0.63	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	3200	0.64	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	2250	0.66	Binding ≤ 10μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	7490	0.60	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	9800	0.58	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	6990	0.60	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	4080	0.63	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	9970	0.58	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	6130	0.61	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	6070	0.61	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	7780	0.60	Binding ≤ 10μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	9860	0.58	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	7030	0.60	Binding ≤ 10μM
Z100766	Z100766	Radical Scavenging Activity	6000	0.61	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)	0.59	-2.02	-47.55	3	5	-1	101	169.112	1	↓ MOL2 SDF SMILES Flexibase

17263588

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)	-0.45	-1.57	-53.75	5	9	-1	168	353.303	5	↓ MOL2 SDF SMILES Flexibase

153654

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
Z102317-1-O	Brain (cluster #1 Of 2), Other	Other	4770	0.47	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102317	Z102317	Brain	4770	0.47	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)	1.26	2.4	-49.65	1	5	-1	79	223.204	4	↓ MOL2 SDF SMILES Flexibase

58258

Analogs

44201201
44201202

Draw Identity 99% 90% 80% 70%

Popular Name: Ferulic acid Ferulic 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	2890	0.55	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9780	0.50	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	9430	0.50	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	2400	0.56	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	7040	0.52	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	8450	0.51	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	7410	0.51	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	9870	0.50	Binding ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	200	0.67	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	2890	0.55	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	2400	0.56	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	9870	0.50	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	7040	0.52	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	8450	0.51	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	7410	0.51	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	9780	0.50	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	9430	0.50	Binding ≤ 10μM
Z50594	Z50594	Mus Musculus	200	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)	1.25	3.5	-48.23	1	4	-1	70	193.178	3	↓ MOL2 SDF SMILES Flexibase

58172

Analogs

4482687

Draw Identity 99% 90% 80% 70%

Popular Name: Caffeic acid Caffeic 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	2380	0.61	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9060	0.54	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	8710	0.54	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	1610	0.62	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	10000	0.54	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	6490	0.56	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	9080	0.54	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	7330	0.55	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	6420	0.56	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	7870	0.55	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.59	Binding ≤ 10μM
O49150-1-E	5-lipoxygenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.58	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	3060	0.59	Binding ≤ 10μM
Z100766-1-O	Radical Scavenging Activity (cluster #1 Of 2), Other	Other	2900	0.60	Functional ≤ 10μM
Z50185-2-O	Staphylococcus Aureus (cluster #2 Of 4), Other	Other	2780	0.60	Functional ≤ 10μM
Z50186-1-O	Staphylococcus Epidermidis (cluster #1 Of 2), Other	Other	2780	0.60	Functional ≤ 10μM
Z50594-8-O	Mus Musculus (cluster #8 Of 9), Other	Other	190	0.72	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
O49150_SOLTU	O49150	5-lipoxygenase, Soltu	3000	0.59	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	2380	0.61	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	1610	0.62	Binding ≤ 10μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	10000	0.54	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	7870	0.55	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	6490	0.56	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	9080	0.54	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	7330	0.55	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	6420	0.56	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	9060	0.54	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	8710	0.54	Binding ≤ 10μM
PTN1_HUMAN	P18031	Protein-tyrosine Phosphatase 1B, Human	3060	0.59	Binding ≤ 10μM
LOX1_SOYBN	P08170	Seed Lipoxygenase-1, Soybn	3000	0.59	Binding ≤ 10μM
Z50594	Z50594	Mus Musculus	190	0.72	Functional ≤ 10μM
Z100766	Z100766	Radical Scavenging Activity	2800	0.60	Functional ≤ 10μM
Z50185	Z50185	Staphylococcus Aureus	2780	0.60	Functional ≤ 10μM
Z50186	Z50186	Staphylococcus Epidermidis	2780	0.60	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)	0.94	1.43	-49.59	2	4	-1	81	179.151	2	↓ MOL2 SDF SMILES Flexibase

38140516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Oleanolic acid Oleanolic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOLB-2-E	DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic	Eukaryotes	7500	0.22	Binding ≤ 10μM
PTN1-3-E	Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic	Eukaryotes	7600	0.22	Binding ≤ 10μM
PTN2-2-E	T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic	Eukaryotes	3400	0.23	Binding ≤ 10μM
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2250	0.24	Functional ≤ 10μM
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z50420-3-O	Trypanosoma Brucei Brucei (cluster #3 Of 7), Other	Other	6400	0.22	Functional ≤ 10μM
Z80928-4-O	HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other	Other	4800	0.23	Functional ≤ 10μM
Z80897-2-O	H9 (T-lymphoid Cells) (cluster #2 Of 2), Other	Other	3700	0.23	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOLB_HUMAN	P06746	DNA Polymerase Beta, Human	8800	0.21	Binding ≤ 10μM
DPOLB_RAT	P06766	DNA Polymerase Beta, Rat	3700	0.23	Binding ≤ 10μM
PTN1_HUMAN	P18031	Protein-tyrosine Phosphatase 1B, Human	3370	0.23	Binding ≤ 10μM
PTN2_HUMAN	P17706	T-cell Protein-tyrosine Phosphatase, Human	3400	0.23	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	0.1	0.42	Functional ≤ 10μM
GPBAR_HUMAN	Q8TDU6	G-protein Coupled Bile Acid Receptor 1, Human	2250	0.24	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	4800	0.23	Functional ≤ 10μM
Z50420	Z50420	Trypanosoma Brucei Brucei	6400	0.22	Functional ≤ 10μM
Z80897	Z80897	H9 (T-lymphoid Cells)	3700	0.23	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)	6.73	12.27	-52.74	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.73	10.3	-5.37	2	3	0	58	456.711	1	↓ MOL2 SDF SMILES Flexibase

38139774

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)	-1.54	-2.68	-51.94	4	13	-1	201	463.412	10	↓ MOL2 SDF SMILES Flexibase

31157290

Analogs

44681098
16957580

Draw Identity 99% 90% 80% 70%

Popular Name: Secoxyloganin Secoxyloganin

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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	-4.46	-62.02	4	11	-1	175	403.36	8	↓ MOL2 SDF SMILES Flexibase

19204246

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)	2.62	6.47	-32.22	2	4	0	70	226.235	1	↓ MOL2 SDF SMILES Flexibase

4097723

Analogs

9212394

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Popular Name: Pristimerin Pristimerin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	200	0.28	Functional ≤ 10μM
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	400	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	200	0.28	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	400	0.26	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)	5.67	12.78	-16.52	1	4	0	64	464.646	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	6.18	10.75	-10.5	2	4	0	67	464.646	2	↓ MOL2 SDF SMILES Flexibase

25763680

Analogs

25763686
28367529
6569127

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Popular Name: reynoutrin reynoutrin

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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)	0.06	-7.68	-32.46	7	11	0	190	434.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	-6.68	-77.74	6	11	-1	193	433.345	3	↓ MOL2 SDF SMILES Flexibase

1081535

Analogs

39091

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Popular Name: Sternbin Sternbin

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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)	2.16	-3.48	-11.56	3	6	0	96	302.282	2	↓ MOL2 SDF SMILES Flexibase

5640267

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.32	Binding ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.32	Binding ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.32	Binding ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.32	Binding ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TBB1_HUMAN	Q9H4B7	Tubulin Beta-1 Chain, Human	3000	0.32	Binding ≤ 10μM
TBB4B_HUMAN	P68371	Tubulin Beta-2 Chain, Human	3000	0.32	Binding ≤ 10μM
TBB3_HUMAN	Q13509	Tubulin Beta-3 Chain, Human	3000	0.32	Binding ≤ 10μM
TBB4A_HUMAN	P04350	Tubulin Beta-4 Chain, Human	3000	0.32	Binding ≤ 10μM
TBB8_HUMAN	Q3ZCM7	Tubulin Beta-8 Chain, Human	3000	0.32	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)	2.27	1.16	-15.04	3	7	0	109	330.292	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	1.45	-45.8	2	7	-1	112	329.284	3	↓ MOL2 SDF SMILES Flexibase

3973253

Analogs

3977894
4096845
4098556
4175638
4349341

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Popular Name: Hyperoside Hyperoside

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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)	-0.36	-9.35	-19.37	8	12	0	211	464.379	4	↓ MOL2 SDF SMILES Flexibase

38253525

Analogs

1532563
1704723
1745010

Draw Identity 99% 90% 80% 70%

Popular Name: Stigmasterol Stigmasterol

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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)	7.87	13.7	-1.36	1	1	0	20	412.702	5	↓ MOL2 SDF SMILES Flexibase

36336203

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)	1.12	-0.02	-5.55	1	3	0	46	190.655	3	↓ MOL2 SDF SMILES Flexibase

82461766

Analogs

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Popular Name: ethyl ethyl

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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)	2.89	6.11	-6.65	0	3	0	39	231.704	5	↓ MOL2 SDF SMILES Flexibase

36337238

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)	1.99	4.25	-5.43	0	4	0	52	232.692	5	↓ MOL2 SDF SMILES Flexibase

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

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'nubbenp' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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