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)	4.53	9.52	-39.45	0	3	-1	57	313.417	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.53	8.34	-14.45	1	3	0	54	314.425	1	↓ MOL2 SDF SMILES Flexibase

8762246

Analogs

8762249
8762252
8835967
8835968
8952537

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Popular Name: Betulonic acid Betulonic acid

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4710	0.23	Functional ≤ 10μM
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z100499-2-O	SARS Coronavirus (cluster #2 Of 2), Other	Other	630	0.26	Functional ≤ 10μM
Z103205-2-O	A431 (cluster #2 Of 4), Other	Other	3260	0.23	Functional ≤ 10μM
Z50602-3-O	Human Herpesvirus 1 (cluster #3 Of 5), Other	Other	2500	0.24	Functional ≤ 10μM
Z50652-2-O	Influenza A Virus (cluster #2 Of 4), Other	Other	5700	0.22	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	6000	0.22	Functional ≤ 10μM
Z80928-4-O	HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other	Other	2610	0.24	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	2980	0.23	Functional ≤ 10μM
Z81252-4-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other	Other	9770	0.21	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 3), Other	Other	6000	0.22	ADME/T ≤ 10μM
Z81115-3-O	KB (Squamous Cell Carcinoma) (cluster #3 Of 3), Other	Other	3800	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)	6.86	14.43	-48.14	0	3	-1	57	453.687	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.86	12.66	-7.5	1	3	0	54	454.695	2	↓ MOL2 SDF SMILES Flexibase

13780187

Analogs

14486551
14486553
14486555

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100499-2-O	SARS Coronavirus (cluster #2 Of 2), Other	Other	4710	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	10.18	-52.5	0	4	-1	66	331.432	4	↓ MOL2 SDF SMILES Flexibase

3977779

Analogs

7999040
16940636
43278973
3872623

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Popular Name: FORSKOLIN FORSKOLIN

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Vendors

And 22 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADCY1-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	41	0.36	Binding ≤ 10μM
GTR1-1-E	Solute Carrier Family 2, Facilitated Glucose Transporter Member 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.26	Binding ≤ 10μM
ADCY1-2-E	Brain Adenylate Cyclase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	500	0.30	Functional ≤ 10μM
ADCY2-1-E	Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.28	Functional ≤ 10μM
Z100499-2-O	SARS Coronavirus (cluster #2 Of 2), Other	Other	7500	0.25	Functional ≤ 10μM
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	240	0.32	Functional ≤ 10μM
Z50597-11-O	Rattus Norvegicus (cluster #11 Of 12), Other	Other	240	0.32	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	4.52	-9.24	3	7	0	113	410.507	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z100499-2-O
target.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z100499-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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        "target.name": "Z100499-2-O",        
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