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)	1.58	5.75	-27.7	7	5	1	100	247.109	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.45	6.2	-7.41	6	5	0	100	246.101	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	6.28	-5.8	6	5	0	98	246.101	4	↓ MOL2 SDF SMILES Flexibase

20459046

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S100B-1-E	S-100 Protein Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	4500	0.34	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)	2.38	8.83	-34.92	7	6	1	117	316.772	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	7	-16.64	6	6	0	120	315.764	4	↓ MOL2 SDF SMILES Flexibase

1211337

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S100B-2-E	S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	8100	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	0.14	-51.23	1	7	-1	108	365.365	4	↓ MOL2 SDF SMILES Flexibase

833225

Analogs

21631700

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And 5 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S100B-2-E	S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	4500	0.23	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)	1.06	7.19	-67.53	2	10	-1	142	457.488	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	7.59	-122.04	1	10	-2	144	456.48	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	5.21	-30.89	3	10	0	140	458.496	8	↓ MOL2 SDF SMILES Flexibase

1530775

Analogs

6535287
6535291
6535292
34928597

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S100B-2-E	S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.34	Binding ≤ 10μM
ST14-1-E	Matriptase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1160	0.33	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	2300	0.32	Binding ≤ 10μM
Z104302-2-O	Glutamate NMDA Receptor (cluster #2 Of 7), Other	Other	3060	0.31	Binding ≤ 10μM
Z101865-1-O	Leishmania Chagasi (cluster #1 Of 1), Other	Other	1110	0.33	Functional ≤ 10μM
Z101870-2-O	Leishmania Guyanensis (cluster #2 Of 2), Other	Other	900	0.34	Functional ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	84	0.40	Functional ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	9100	0.28	Functional ≤ 10μM
Z50418-5-O	Trypanosoma Brucei (cluster #5 Of 6), Other	Other	6	0.46	Functional ≤ 10μM
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	3	0.48	Functional ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	251	0.37	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	6	0.46	Functional ≤ 10μM
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	460	0.35	Functional ≤ 10μM
Z50458-4-O	Leishmania Braziliensis (cluster #4 Of 4), Other	Other	9800	0.28	Functional ≤ 10μM
Z50459-1-O	Leishmania Donovani (cluster #1 Of 8), Other	Other	9800	0.28	Functional ≤ 10μM
Z50460-1-O	Leishmania Major (cluster #1 Of 4), Other	Other	7500	0.29	Functional ≤ 10μM
Z50461-1-O	Leishmania Mexicana (cluster #1 Of 3), Other	Other	9568	0.28	Functional ≤ 10μM
Z50466-4-O	Trypanosoma Cruzi (cluster #4 Of 8), Other	Other	7100	0.29	Functional ≤ 10μM
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	3815	0.30	Functional ≤ 10μM
Z50468-4-O	Giardia Intestinalis (cluster #4 Of 4), Other	Other	4079	0.30	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	2942	0.31	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	3	0.48	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2500	0.31	Functional ≤ 10μM
Z50725-1-O	Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other	Other	50	0.41	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	40	0.41	Functional ≤ 10μM
Z81135-4-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other	Other	2100	0.32	Functional ≤ 10μM
Z80178-2-O	J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other	Other	1030	0.34	ADME/T ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other	Other	2700	0.31	ADME/T ≤ 10μM
Z81135-2-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other	Other	6000	0.29	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)	1.49	5.45	-74.02	8	6	2	122	342.443	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	1.99	-2.42	1	1	0	20	114.188	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = S100B_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 'S100B\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=S100B_HUMAN&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "S100B_HUMAN"        

    });
</script>