ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SPHK1-1-E	Sphingosine Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1060	0.27	Binding ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3800	0.24	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	1000	0.27	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	4400	0.24	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	5700	0.24	Functional ≤ 10μM
Z80253-1-O	MEF (Embryonic Fibroblast Cells) (cluster #1 Of 2), Other	Other	5000	0.24	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)	5.67	8.9	-15.73	3	6	0	90	406.445	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.68	9.61	-66.81	2	6	-1	93	405.437	4	↓ MOL2 SDF SMILES Flexibase

5033987

Analogs

5353756
5561892
13619041
5030876

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SPHK1-1-E	Sphingosine Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1330	0.28	Binding ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	200	0.32	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1800	0.28	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	500	0.30	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	300	0.31	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	300	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)	3.01	-0.97	-18.93	2	8	0	97	394.431	7	↓ MOL2 SDF SMILES Flexibase

8437621

Analogs

14285467
43706449

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP-2-E	Cholesteryl Ester Transfer Protein (cluster #2 Of 3), Eukaryotic	Eukaryotes	6300	0.32	Binding ≤ 10μM
SPHK1-2-E	Sphingosine Kinase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	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)	6.30	-0.39	-33.45	3	3	1	44	328.561	16	↓ MOL2 SDF SMILES Flexibase

49881746

Analogs

34586986

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Popular Name: CAY10621 CAY10621

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SPHK1-1-E	Sphingosine Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.23	15.68	-9.38	0	5	0	56	435.649	14	↓ MOL2 SDF SMILES Flexibase

8195650

Analogs

8195647
8195649

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Popular Name: Sphingosine Sphingosine

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KAPCA-4-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	98	0.47	Binding ≤ 10μM
KPCA-3-E	Protein Kinase C Alpha (cluster #3 Of 6), Eukaryotic	Eukaryotes	6700	0.34	Binding ≤ 10μM
KPCB-4-E	Protein Kinase C Beta (cluster #4 Of 4), Eukaryotic	Eukaryotes	6700	0.34	Binding ≤ 10μM
KPCD-2-E	Protein Kinase C Delta (cluster #2 Of 4), Eukaryotic	Eukaryotes	6700	0.34	Binding ≤ 10μM
KPCE-2-E	Protein Kinase C Epsilon (cluster #2 Of 5), Eukaryotic	Eukaryotes	6700	0.34	Binding ≤ 10μM
KPCG-3-E	Protein Kinase C Gamma (cluster #3 Of 4), Eukaryotic	Eukaryotes	6700	0.34	Binding ≤ 10μM
KPCL-1-E	Protein Kinase C Eta (cluster #1 Of 4), Eukaryotic	Eukaryotes	6700	0.34	Binding ≤ 10μM
KPCT-2-E	Protein Kinase C Theta (cluster #2 Of 3), Eukaryotic	Eukaryotes	6700	0.34	Binding ≤ 10μM
SPHK1-2-E	Sphingosine Kinase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3860	0.36	Binding ≤ 10μM
SPHK2-2-E	Sphingosine Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1560	0.39	Binding ≤ 10μM
Z50588-7-O	Canis Familiaris (cluster #7 Of 7), Other	Other	4200	0.36	Functional ≤ 10μM
Z81072-3-O	Jurkat (Acute Leukemic T-cells) (cluster #3 Of 10), Other	Other	2010	0.38	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)	5.15	-4.7	-40.68	5	3	1	68	300.507	15	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = SPHK1_HUMAN
anotation.type = B10
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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'SPHK1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=SPHK1_HUMAN&filter.purchasability=purchasable

Embed Link to Results

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