ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64549562

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	48	0.24	Binding ≤ 10μM
CATF-1-E	Cathepsin F (cluster #1 Of 1), Eukaryotic	Eukaryotes	64	0.24	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	1086	0.20	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB_HUMAN	P07858	Cathepsin B, Human	48	0.24	Binding ≤ 1μM
CATF_HUMAN	Q9UBX1	Cathepsin F, Human	64	0.24	Binding ≤ 1μM
CYSP_TRYCR	P25779	Cruzipain, Trycr	8	0.27	Binding ≤ 1μM
CATB_HUMAN	P07858	Cathepsin B, Human	48	0.24	Binding ≤ 10μM
CATF_HUMAN	Q9UBX1	Cathepsin F, Human	64	0.24	Binding ≤ 10μM
CATL1_HUMAN	P07711	Cathepsin L, Human	1086	0.20	Binding ≤ 10μM
CYSP_TRYCR	P25779	Cruzipain, Trycr	8	0.27	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)	6.21	13.22	-17.75	3	5	0	85	591.596	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.39	11.35	-39.06	2	5	-1	91	590.588	13	↓ MOL2 SDF SMILES Flexibase

64549803

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	143	0.23	Binding ≤ 10μM
CATF-1-E	Cathepsin F (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.25	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.30	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	121	0.23	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.25	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	169	0.23	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB_HUMAN	P07858	Cathepsin B, Human	143	0.23	Binding ≤ 1μM
CATF_HUMAN	Q9UBX1	Cathepsin F, Human	23	0.25	Binding ≤ 1μM
CATK_HUMAN	P43235	Cathepsin K, Human	0.9	0.30	Binding ≤ 1μM
CATL1_HUMAN	P07711	Cathepsin L, Human	121	0.23	Binding ≤ 1μM
CATL2_HUMAN	O60911	Cathepsin L2, Human	28	0.25	Binding ≤ 1μM
CATS_HUMAN	P25774	Cathepsin S, Human	169	0.23	Binding ≤ 1μM
CYSP_TRYCR	P25779	Cruzipain, Trycr	0.2	0.32	Binding ≤ 1μM
CATB_HUMAN	P07858	Cathepsin B, Human	143	0.23	Binding ≤ 10μM
CATF_HUMAN	Q9UBX1	Cathepsin F, Human	23	0.25	Binding ≤ 10μM
CATK_HUMAN	P43235	Cathepsin K, Human	0.9	0.30	Binding ≤ 10μM
CATL1_HUMAN	P07711	Cathepsin L, Human	121	0.23	Binding ≤ 10μM
CATL2_HUMAN	O60911	Cathepsin L2, Human	28	0.25	Binding ≤ 10μM
CATS_HUMAN	P25774	Cathepsin S, Human	169	0.23	Binding ≤ 10μM
CYSP_TRYCR	P25779	Cruzipain, Trycr	0.2	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)	4.91	11.91	-24.11	2	7	0	123	600.638	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	10.04	-42.01	1	7	-1	129	599.63	11	↓ MOL2 SDF SMILES Flexibase

64549912

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	380	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP_TRYCR	P25779	Cruzipain, Trycr	380	0.22	Binding ≤ 1μM
CYSP_TRYCR	P25779	Cruzipain, Trycr	380	0.22	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)	5.64	12.16	-20.11	2	6	0	99	571.665	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.83	9.98	-42.86	1	6	-1	105	570.657	11	↓ MOL2 SDF SMILES Flexibase

64550006

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	87	0.23	Binding ≤ 10μM
CATF-1-E	Cathepsin F (cluster #1 Of 1), Eukaryotic	Eukaryotes	56	0.24	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	1060	0.19	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	69	0.23	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	322	0.21	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB_HUMAN	P07858	Cathepsin B, Human	87	0.23	Binding ≤ 1μM
CATF_HUMAN	Q9UBX1	Cathepsin F, Human	56	0.24	Binding ≤ 1μM
CATK_HUMAN	P43235	Cathepsin K, Human	2	0.28	Binding ≤ 1μM
CATL2_HUMAN	O60911	Cathepsin L2, Human	69	0.23	Binding ≤ 1μM
CATS_HUMAN	P25774	Cathepsin S, Human	322	0.21	Binding ≤ 1μM
CYSP_TRYCR	P25779	Cruzipain, Trycr	0.4	0.31	Binding ≤ 1μM
CATB_HUMAN	P07858	Cathepsin B, Human	87	0.23	Binding ≤ 10μM
CATF_HUMAN	Q9UBX1	Cathepsin F, Human	56	0.24	Binding ≤ 10μM
CATK_HUMAN	P43235	Cathepsin K, Human	2	0.28	Binding ≤ 10μM
CATL1_HUMAN	P07711	Cathepsin L, Human	1060	0.19	Binding ≤ 10μM
CATL2_HUMAN	O60911	Cathepsin L2, Human	69	0.23	Binding ≤ 10μM
CATS_HUMAN	P25774	Cathepsin S, Human	322	0.21	Binding ≤ 10μM
CYSP_TRYCR	P25779	Cruzipain, Trycr	0.4	0.31	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)	5.80	12.99	-19.15	3	6	0	109	602.579	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.98	10.66	-37.2	2	6	-1	115	601.571	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 370015
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 370015 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=370015&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "370015"        

    });
</script>

ZINC 12

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Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results