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)	1.81	4	-31.25	5	12	0	175	537.639	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.48	-65.21	4	12	-1	182	536.631	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	5.22	-66.68	4	12	-1	178	536.631	11	↓ MOL2 SDF SMILES Flexibase

36113664

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP1-1-E	Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP1_HUMAN	P03956	Matrix Metalloproteinase-1, Human	1.3	0.34	Binding ≤ 1μM
MMP1_HUMAN	P03956	Matrix Metalloproteinase-1, Human	1.3	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)	1.81	3.49	-26.54	5	12	0	175	537.639	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.53	-64.71	4	12	-1	182	536.631	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.7	-68.52	4	12	-1	178	536.631	11	↓ MOL2 SDF SMILES Flexibase

64548323

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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)	2.30	9.95	-70.36	1	6	-1	77	382.415	3	↓ MOL2 SDF SMILES Flexibase

66066064

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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)	1.14	8.41	-83	0	6	-1	78	334.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	10.68	-106.99	1	6	0	79	335.363	3	↓ MOL2 SDF SMILES Flexibase

66066090

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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)	2.13	10.58	-81.91	0	6	-1	89	358.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	12.86	-110.05	1	6	0	90	359.385	3	↓ MOL2 SDF SMILES Flexibase

66066454

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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)	4.17	15.88	-106.43	1	5	0	66	410.473	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	13.61	-85.22	0	5	-1	65	409.465	4	↓ MOL2 SDF SMILES Flexibase

66066455

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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)	2.89	14.13	-108.74	1	6	0	79	411.461	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	11.86	-85.32	0	6	-1	78	410.453	4	↓ MOL2 SDF SMILES Flexibase

66066456

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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)	2.63	11.65	-89.37	0	7	-1	91	405.43	6	↓ MOL2 SDF SMILES Flexibase

66066457

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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)	2.63	11.65	-75.5	0	7	-1	91	405.43	6	↓ MOL2 SDF SMILES Flexibase

66066458

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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)	1.79	11.44	-80.19	0	7	-1	91	405.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	13.71	-98.76	1	7	0	92	406.438	6	↓ MOL2 SDF SMILES Flexibase

66066459

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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)	1.79	11.64	-81.97	0	7	-1	91	405.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	13.91	-100.96	1	7	0	92	406.438	6	↓ MOL2 SDF SMILES Flexibase

66066460

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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)	2.45	10.78	-89.21	0	7	-1	91	391.403	5	↓ MOL2 SDF SMILES Flexibase

66066461

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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)	2.45	10.81	-73.88	0	7	-1	91	391.403	5	↓ MOL2 SDF SMILES Flexibase

66066480

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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)	0.94	9.78	-118.04	1	8	0	97	353.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	7.54	-87.63	0	8	-1	96	352.374	4	↓ MOL2 SDF SMILES Flexibase

66066679

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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)	3.13	13.6	-99.25	1	5	0	66	380.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	11.36	-78.09	0	5	-1	65	379.411	4	↓ MOL2 SDF SMILES Flexibase

66073595

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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)	1.48	10.78	-106.52	1	7	0	84	352.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	8.57	-80.85	0	7	-1	83	351.386	4	↓ MOL2 SDF SMILES Flexibase

66073596

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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)	1.08	13.18	-146.99	2	7	1	85	353.402	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	10.22	-82.57	0	7	-1	83	351.386	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	12.47	-110.66	1	7	0	84	352.394	4	↓ MOL2 SDF SMILES Flexibase

66073934

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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)	2.59	14.23	-114.48	1	7	0	84	402.454	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	12	-85.48	0	7	-1	83	401.446	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	14.71	-149.92	2	7	1	85	403.462	4	↓ MOL2 SDF SMILES Flexibase

66073935

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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)	2.45	11.87	-110.02	1	8	0	97	403.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	9.61	-86.36	0	8	-1	96	402.434	4	↓ MOL2 SDF SMILES Flexibase

66073936

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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)	2.67	14.06	-107.84	1	7	0	84	416.481	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	11.8	-86.59	0	7	-1	83	415.473	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	14.66	-145.97	2	7	1	85	417.489	4	↓ MOL2 SDF SMILES Flexibase

66074191

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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)	3.24	14.17	-108.81	1	6	0	90	387.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	11.91	-81.71	0	6	-1	89	386.431	4	↓ MOL2 SDF SMILES Flexibase

66074597

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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)	3.93	14.46	-101.54	1	5	0	66	376.456	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	12.2	-80.12	0	5	-1	65	375.448	4	↓ MOL2 SDF SMILES Flexibase

66074599

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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)	1.63	10.2	-106.51	2	7	0	95	352.394	4	↓ MOL2 SDF SMILES Flexibase

66074854

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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)	4.88	13.29	-81.09	0	5	-1	65	415.513	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	15.62	-96.03	1	5	0	66	416.521	4	↓ MOL2 SDF SMILES Flexibase

66074855

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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)	4.88	13.42	-77.68	0	5	-1	65	415.513	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	15.58	-90.56	1	5	0	66	416.521	4	↓ MOL2 SDF SMILES Flexibase

66074857

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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)	4.18	15.7	-97.64	1	5	0	66	410.473	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	13.86	-82.46	0	5	-1	65	409.465	4	↓ MOL2 SDF SMILES Flexibase

66074859

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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)	4.18	15.74	-83.43	1	5	0	66	410.473	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	13.86	-75.97	0	5	-1	65	409.465	4	↓ MOL2 SDF SMILES Flexibase

66157193

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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)	2.23	11.95	-108.52	1	6	0	79	381.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	9.69	-84.28	0	6	-1	78	380.399	4	↓ MOL2 SDF SMILES Flexibase

40656017

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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)	1.09	8.43	-76.47	2	6	-1	91	362.356	3	↓ MOL2 SDF SMILES Flexibase

40656167

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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)	2.10	9.18	-71.11	2	6	-1	91	412.363	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 55490
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 = 55490 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=55490&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": "55490"        

    });
</script>

ZINC 12

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