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)	3.68	8.19	-41.32	4	6	1	104	514.024	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	8.67	-80.91	5	6	2	105	515.032	6	↓ MOL2 SDF SMILES Flexibase

36330272

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S-1-E	Complement C1s (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S_HUMAN	P09871	Complement C1s, Human	40	0.32	Binding ≤ 1μM
C1S_HUMAN	P09871	Complement C1s, Human	40	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)	3.81	8.23	-41.38	4	6	1	104	558.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	8.72	-81.04	5	6	2	105	559.483	6	↓ MOL2 SDF SMILES Flexibase

36330276

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S-1-E	Complement C1s (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S_HUMAN	P09871	Complement C1s, Human	20	0.34	Binding ≤ 1μM
C1S_HUMAN	P09871	Complement C1s, Human	20	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)	4.84	9.02	-40.26	4	6	1	104	591.385	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.84	9.51	-80.2	5	6	2	105	592.393	6	↓ MOL2 SDF SMILES Flexibase

36330281

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S-1-E	Complement C1s (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S_HUMAN	P09871	Complement C1s, Human	30	0.31	Binding ≤ 1μM
C1S_HUMAN	P09871	Complement C1s, Human	30	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)	3.63	8.91	-43.83	4	9	1	149	585.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	9.4	-90.2	5	9	2	151	586.49	7	↓ MOL2 SDF SMILES Flexibase

36330286

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S-1-E	Complement C1s (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S_HUMAN	P09871	Complement C1s, Human	30	0.35	Binding ≤ 1μM
C1S_HUMAN	P09871	Complement C1s, Human	30	0.35	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)	3.58	8.2	-39.77	4	6	1	104	522.495	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	8.68	-82.21	5	6	2	105	523.503	6	↓ MOL2 SDF SMILES Flexibase

36330287

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S-1-E	Complement C1s (cluster #1 Of 1), Eukaryotic	Eukaryotes	330	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S_HUMAN	P09871	Complement C1s, Human	330	0.29	Binding ≤ 1μM
C1S_HUMAN	P09871	Complement C1s, Human	330	0.29	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)	3.95	8.59	-40.56	4	6	1	104	536.522	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	9.08	-85.66	5	6	2	105	537.53	6	↓ MOL2 SDF SMILES Flexibase

36330288

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S-1-E	Complement C1s (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S_HUMAN	P09871	Complement C1s, Human	400	0.31	Binding ≤ 1μM
C1S_HUMAN	P09871	Complement C1s, Human	400	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)	2.84	8.26	-44.25	4	6	1	104	443.599	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	8.74	-85.99	5	6	2	105	444.607	6	↓ MOL2 SDF SMILES Flexibase

36330289

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S-1-E	Complement C1s (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C1S_HUMAN	P09871	Complement C1s, Human	380	0.29	Binding ≤ 1μM
C1S_HUMAN	P09871	Complement C1s, Human	380	0.29	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)	3.95	8.59	-41.09	4	6	1	104	536.522	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	9.08	-86.95	5	6	2	105	537.53	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88178
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 = 88178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=88178&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": "88178"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

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