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)	-1.89	4.75	-73.51	8	11	1	183	460.559	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.89	3.62	-89.23	7	11	0	178	459.551	10	↓ MOL2 SDF SMILES Flexibase

71602540

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)	1.70	3.32	-6.29	2	4	0	50	224.235	3	↓ MOL2 SDF SMILES Flexibase

71602542

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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)	1.70	3.6	-5.55	2	4	0	50	224.235	3	↓ MOL2 SDF SMILES Flexibase

71602543

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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)	1.70	3.59	-4.91	2	4	0	50	224.235	3	↓ MOL2 SDF SMILES Flexibase

71602545

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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)	1.70	3.32	-5.66	2	4	0	50	224.235	3	↓ MOL2 SDF SMILES Flexibase

71602853

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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)	1.01	1.02	-3.01	4	3	0	50	163.224	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	0.9	-42.3	5	3	1	52	164.232	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	1.58	-39.89	5	3	1	55	164.232	1	↓ MOL2 SDF SMILES Flexibase

71602854

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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)	1.01	0.83	-3.13	4	3	0	50	163.224	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	1.39	-38.51	5	3	1	55	164.232	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	0.7	-42.73	5	3	1	52	164.232	1	↓ MOL2 SDF SMILES Flexibase

53629609

Analogs

39237872

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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	5.47	-42.11	4	7	1	87	445.878	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.01	-14.49	3	7	0	85	444.87	6	↓ MOL2 SDF SMILES Flexibase

53629611

Analogs

39237872

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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	5.73	-43.51	4	7	1	87	445.878	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.26	-16.19	3	7	0	85	444.87	6	↓ MOL2 SDF SMILES Flexibase

53629613

Analogs

39237872

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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	5.85	-45.17	4	7	1	87	445.878	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.38	-17.22	3	7	0	85	444.87	6	↓ MOL2 SDF SMILES Flexibase

54720692

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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)	2.28	7.05	-12.31	5	8	0	103	336.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.58	-40.28	6	8	1	104	337.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	8.37	-168.44	8	8	3	110	339.427	5	↓ MOL2 SDF SMILES Flexibase

54720696

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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)	2.28	6.82	-10.48	5	8	0	103	336.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.38	-39.32	6	8	1	104	337.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	8.37	-166.64	8	8	3	110	339.427	5	↓ MOL2 SDF SMILES Flexibase

54720700

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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)	2.28	6.72	-12.05	5	8	0	103	336.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.25	-40.54	6	8	1	104	337.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	8.35	-167.98	8	8	3	110	339.427	5	↓ MOL2 SDF SMILES Flexibase

54720701

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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)	2.28	6.68	-12.03	5	8	0	103	336.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.22	-41.34	6	8	1	104	337.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	8.31	-166.51	8	8	3	110	339.427	5	↓ MOL2 SDF SMILES Flexibase

56764872

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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	119	0.26	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.32	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	370	0.24	Binding ≤ 10μM
CATL3-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	370	0.24	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	434	0.24	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	93	0.27	Binding ≤ 10μM
LMCPB-1-E	Cysteine Proteinase B (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB_HUMAN	P07858	Cathepsin B, Human	119	0.26	Binding ≤ 1μM
CATB_RAT	P00787	Cathepsin B, Rat	119	0.26	Binding ≤ 1μM
CATK_HUMAN	P43235	Cathepsin K, Human	3.5	0.32	Binding ≤ 1μM
CATL1_HUMAN	P07711	Cathepsin L, Human	370	0.24	Binding ≤ 1μM
CATL3_PARTE	Q94715	Cathepsin L2, Parte	370	0.24	Binding ≤ 1μM
CATS_HUMAN	P25774	Cathepsin S, Human	434	0.24	Binding ≤ 1μM
CYSP_TRYCR	P25779	Cruzipain, Trycr	93.2	0.27	Binding ≤ 1μM
LMCPB_LEIME	P36400	Cysteine Proteinase B, Leime	49.5	0.28	Binding ≤ 1μM
CATB_HUMAN	P07858	Cathepsin B, Human	119	0.26	Binding ≤ 10μM
CATB_RAT	P00787	Cathepsin B, Rat	119	0.26	Binding ≤ 10μM
CATK_HUMAN	P43235	Cathepsin K, Human	3.5	0.32	Binding ≤ 10μM
CATL1_HUMAN	P07711	Cathepsin L, Human	370	0.24	Binding ≤ 10μM
CATL3_PARTE	Q94715	Cathepsin L2, Parte	370	0.24	Binding ≤ 10μM
CATS_HUMAN	P25774	Cathepsin S, Human	434	0.24	Binding ≤ 10μM
CYSP_TRYCR	P25779	Cruzipain, Trycr	93.2	0.27	Binding ≤ 10μM
LMCPB_LEIME	P36400	Cysteine Proteinase B, Leime	49.5	0.28	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)	3.05	10.33	-13.05	2	8	0	99	504.631	7	↓ MOL2 SDF SMILES Flexibase

4167227

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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)	-1.13	-1.61	-11.16	1	5	0	64	168.152	0	↓ MOL2 SDF SMILES Flexibase

15938436

Analogs

15938438
15938439
15938441
4131144
4131145

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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)	1.82	9.64	-12.07	0	6	0	67	332.4	6	↓ MOL2 SDF SMILES Flexibase

15938438

Analogs

15938439
15938441
4131144
4131145

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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)	1.82	9.71	-12.4	0	6	0	67	332.4	6	↓ MOL2 SDF SMILES Flexibase

15938439

Analogs

15938441
4131144
4131145

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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)	1.82	10.64	-15.47	0	6	0	67	332.4	6	↓ MOL2 SDF SMILES Flexibase

15938441

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4131144
4131145

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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)	1.82	9.52	-13.33	0	6	0	67	332.4	6	↓ MOL2 SDF SMILES Flexibase

54959637

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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)	3.03	8.18	-6.38	1	4	0	36	309.413	4	↓ MOL2 SDF SMILES Flexibase

54959639

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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)	3.03	8.26	-6.31	1	4	0	36	309.413	4	↓ MOL2 SDF SMILES Flexibase

54959640

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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)	3.03	7.73	-9.37	1	4	0	36	309.413	4	↓ MOL2 SDF SMILES Flexibase

54959642

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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)	3.03	8.33	-8.92	1	4	0	36	309.413	4	↓ MOL2 SDF SMILES Flexibase

55112281

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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)	2.70	7.92	-8.67	1	4	0	36	295.386	4	↓ MOL2 SDF SMILES Flexibase

55112294

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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)	2.70	7.67	-6.24	1	4	0	36	295.386	4	↓ MOL2 SDF SMILES Flexibase

40448183

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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	4.65	-9.48	0	6	0	59	270.358	3	↓ MOL2 SDF SMILES Flexibase

40448184

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Popular Name: tert-butyl tert-butyl

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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	6.27	-22.71	0	7	0	84	368.455	5	↓ MOL2 SDF SMILES Flexibase

38733917

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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)	1.36	2.81	-11.65	2	6	0	65	348.472	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	4.3	-41.65	3	6	1	66	349.48	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52081
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 = 52081 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52081&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": "52081"        

    });
</script>

ZINC 12

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