Rubitecan

ID	MW	HBD	HBA
472335	393.3	1	6

RB	NOA	Rings	logP
2	9	5	1.57

Function

DrugBank ID:

DB06159

Description:

Not Available [DrugBank]

Targets:

DNA topoisomerase 1 (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1

2D structures:

3D structures:

Docking in target protein

Receptor: TMPRSS2

Docking Site: Catalytic pocket

Ligand: Rubitecan

Vina score: -7.6

Off-target analysis based on homologus proteins (Homo sapiens)

Homologus protein	Vina score	Identity	Uniprot ID	Download
TMPRSS9	-9.2	43%	Q7Z410	Ligand Receptor
TMPRSS11E	-8.3	42%	Q9UL52	Ligand Receptor
Ovochymase-1	-7.9	41%	Q7RTY7	Ligand Receptor
PKK	-7.9	42%	P03952	Ligand Receptor
TMPRSS11D	-7.8	43%	O60235	Ligand Receptor
PRSS56	-7.7	42%	P0CW18	Ligand Receptor
TMPRSS13	-7.6	39%	Q9BYE2	Ligand Receptor
TMPRSS4	-7.6	43%	Q9NRS4	Ligand Receptor
Tryptase_gamma	-7.6	39%	Q9NRR2	Ligand Receptor
Chymotrypsinogen-B2	-7.5	39%	Q6GPI1	Ligand Receptor
TMPRSS11B	-7.5	39%	Q86T26	Ligand Receptor
Testisin	-7.5	39%	Q9Y6M0	Ligand Receptor
Acrosin	-7.4	40%	P10323	Ligand Receptor
CTRL-1	-7.4	39%	P40313	Ligand Receptor
TMPRSS5	-7.2	44%	Q9H3S3	Ligand Receptor
TMPRSS3	-6.8	47%	P57727	Ligand Receptor
Chymotrypsinogen-B	-6.4	40%	Q9CR35	Ligand Receptor

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Rubitecan: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Rubitecan in the SMILES input box.

Step 2 - Blind docking for Rubitecan: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Rubitecan to perform blind docking.

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