Protein profile

VK055_1277

SOS mutagenesis and repair

Genome: KpATCC43816

Gene: AIK79900.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GVS8

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Amino acids 415

Annotations 6

Features 24

PDB binders 32

Druggability 0.433

Overview

Basic information about this protein and its source genome.

Accession: VK055_1277
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79900.1
Status: annotated
Amino acids: 415
Structure source: AlphaFold + ColabFold

GO:0006281 The process of restoring DNA after damage. Genomes are subject to damage by chemical and physical agents in the environment (e.g. UV and ionizing radiations, chemical mutagens, fungal and bacterial toxins, etc.) and by free radicals or alkylating agents endogenously generated in metabolism. DNA is also damaged because of errors during its replication. A variety of different DNA repair pathways have been reported that include direct reversal, base excision repair, nucleotide excision repair, photoreactivation, bypass, double-strand break repair pathway, and mismatch repair pathway. GO:0003684 Binding to damaged DNA. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0003887 Catalysis of the reaction: deoxynucleoside triphosphate + DNA(n) = diphosphate + DNA(n+1); DNA-template-directed extension of the 3'-end of a DNA strand by one nucleotide at a time. GO:0042276 The conversion of DNA-damage induced single-stranded gaps into large molecular weight DNA after replication by using a specialized DNA polymerase or replication complex to insert a defined nucleotide across the lesion. This process does not remove the replication-blocking lesions and causes an increase in the endogenous mutation level. For example, in E. coli, a low fidelity DNA polymerase, pol V, copies lesions that block replication fork progress. This produces mutations specifically targeted to DNA template damage sites, but it can also produce mutations at undamaged sites. GO:0009432 An error-prone process for repairing damaged microbial DNA.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.083
Human E-value: 2.35e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 91.84

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.433

Structure A0A0H3GVS8

Pocket Pocket 22

P2Rank 0.511

Structure A0A0H3GVS8

Pocket Pocket 1

ColabFold model

FPocket 0.774 · Pocket 1

P2Rank 0.703 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 101 / 4744 genomes with a hit

Normalized 0.021

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

GO:0006281 The process of restoring DNA after damage. Genomes are subject to damage by chemical and physical agents in the environment (e.g. UV and ionizing radiations, chemical mutagens, fungal and bacterial toxins, etc.) and by free radicals or alkylating agents endogenously generated in metabolism. DNA is also damaged because of errors during its replication. A variety of different DNA repair pathways have been reported that include direct reversal, base excision repair, nucleotide excision repair, photoreactivation, bypass, double-strand break repair pathway, and mismatch repair pathway.
GO:0003684 Binding to damaged DNA.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0003887 Catalysis of the reaction: deoxynucleoside triphosphate + DNA(n) = diphosphate + DNA(n+1); DNA-template-directed extension of the 3'-end of a DNA strand by one nucleotide at a time.
GO:0042276 The conversion of DNA-damage induced single-stranded gaps into large molecular weight DNA after replication by using a specialized DNA polymerase or replication complex to insert a defined nucleotide across the lesion. This process does not remove the replication-blocking lesions and causes an increase in the endogenous mutation level. For example, in E. coli, a low fidelity DNA polymerase, pol V, copies lesions that block replication fork progress. This produces mutations specifically targeted to DNA template damage sites, but it can also produce mutations at undamaged sites.
GO:0009432 An error-prone process for repairing damaged microbial DNA.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
243	339	SUPERFAMILY	SSF100879	Lesion bypass DNA polymerase (Y-family), little finger domain
243	339	InterPro	IPR036775	DNA polymerase, Y-family, little finger domain superfamily
1	147	Gene3D	G3DSA:3.30.70.270	-
1	147	InterPro	IPR043128	Reverse transcriptase/Diguanylate cyclase domain
1	143	Pfam	PF00817	impB/mucB/samB family
1	143	InterPro	IPR001126	UmuC domain
1	349	PANTHER	PTHR11076	DNA REPAIR POLYMERASE UMUC / TRANSFERASE FAMILY MEMBER
1	230	SUPERFAMILY	SSF56672	DNA/RNA polymerases
1	230	InterPro	IPR043502	DNA/RNA polymerase superfamily
237	348	Gene3D	G3DSA:3.30.1490.100	-
237	348	InterPro	IPR036775	DNA polymerase, Y-family, little finger domain superfamily
165	222	Gene3D	G3DSA:1.10.150.20	-
165	222	FunFam	G3DSA:1.10.150.20:FF:000045	DNA polymerase V subunit
238	353	Pfam	PF11799	impB/mucB/samB family C-terminal domain
238	353	InterPro	IPR017961	DNA polymerase, Y-family, little finger domain
162	193	Pfam	PF11798	IMS family HHH motif
162	193	InterPro	IPR024728	DNA polymerase type-Y, HhH motif
1	342	CDD	cd01700	PolY_Pol_V_umuC
4	66	Gene3D	G3DSA:3.40.1170.60	-
62	147	FunFam	G3DSA:3.30.70.270:FF:000012	DNA polymerase V subunit
1	181	ProSiteProfiles	PS50173	UmuC domain profile.
1	181	InterPro	IPR001126	UmuC domain
365	414	Pfam	PF13438	Domain of unknown function (DUF4113)
365	414	InterPro	IPR025188	Domain of unknown function DUF4113

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GVS8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_1277	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.083
14				0.001
4				0.0
30				0.0

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	11.07	0.511
2	8.34	0.379
3	4.24	0.143
4	2.97	0.077
5	2.66	0.064

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
9				0.056
2				0.002
3				0.0
26				0.0

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	16.52	0.703
2	11.16	0.515
3	2.62	0.062
4	2.26	0.046
5	1.69	0.024

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

85 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
0G4	4QW9	Q97W02	486.2 Da LogP -0.53 TPSA 232.8	2 viol.	✓ Clean	`C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O…`
0G8	4QWA	Q97W02	389.2 Da LogP -0.36 TPSA 183.4	✓ Ro5	✓ Clean	`C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(=…`
0KX	6JUL	A0QR77	466.2 Da LogP -1.61 TPSA 253.0	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(N…`
0OH	4EBC	Q9UNA4	501.2 Da LogP 0.06 TPSA 249.7	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4…`
0OJ	4EBD	Q9UNA4	501.2 Da LogP -0.15 TPSA 249.7	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@]34C[C@H]3[C@@H]([C@H](C4)…`
1FZ	4IR1	Q47155	481.2 Da LogP -1.59 TPSA 246.9	1 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O…`
2LF	4TQS	Q97W02	345.2 Da LogP -1.49 TPSA 185.8	✓ Ro5	✓ Clean	`C1[C@@H]([C@H]2[C@H](c3nc4c(n3[C@@H]1O2)N=C(NC4…`
2TM	6JUR	A0QR77	481.2 Da LogP -2.10 TPSA 261.2	2 viol.	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
3TT	4QWD	Q97W02	468.2 Da LogP -0.67 TPSA 232.8	2 viol.	✓ Clean	`C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O…`
8GT	5C5J	Q47155	539.2 Da LogP -3.04 TPSA 319.1	3 viol.	✓ Clean	`C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=…`
A38	6VG6	Q97W02	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)N(C(=O)N2)[C@H]3C[C@@H]([C@H](O3)CO…`
ADI	3GV5	Q9UNA4	395.2 Da LogP 0.31 TPSA 192.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@@](=O)(…`
AF	3KHH	Q97W02	181.2 Da LogP 2.84 TPSA 26.0	✓ Ro5	✓ Clean	`c1ccc-2c(c1)Cc3c2ccc(c3)N`
BAP	2IBK	Q97W02	304.3 Da LogP 2.90 TPSA 60.7	✓ Ro5	✓ Clean	`c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H…`
DCP	2ALZ	Q9UNA4	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=…`
DCT	1S97	Q97W02	451.2 Da LogP -0.15 TPSA 230.0	1 viol.	✓ Clean	`C1C[C@@H](O[C@@H]1CO[P@](=O)(O)O[P@](=O)(O)OP(=…`
DDS	2IMW	Q97W02	475.2 Da LogP 0.43 TPSA 238.7	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@@](=O)(…`
DDY	1S9F	Q97W02	371.2 Da LogP -0.27 TPSA 183.4	✓ Ro5	✓ Clean	`C1C[C@@H](O[C@@H]1CO[P@@](=O)(O)OP(=O)(O)O)N2C=…`
DG3	1JXL	Q97W02	491.2 Da LogP -0.28 TPSA 258.6	2 viol.	✓ Clean	`c1nc2c(n1[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=…`
DGT	2AGP	Q97W02	507.2 Da LogP -1.31 TPSA 278.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O…`
DOC	4TQS	Q97W02	291.2 Da LogP -0.39 TPSA 136.9	✓ Ro5	✓ Clean	`C1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=NC2=O)N`
DPO	5YUZ	Q47155	173.9 Da LogP -3.34 TPSA 135.6	✓ Ro5	✓ Clean	`[O-]P(=O)([O-])OP(=O)([O-])[O-]`
DT	6VG6	Q97W02	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O…`
DTP	1S0M	Q97W02	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@]…`
DZ4	6VKP	Q97W02	490.2 Da LogP -1.03 TPSA 261.7	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@@…`
FTD	4QWE	Q97W02	409.2 Da LogP -0.25 TPSA 180.9	✓ Ro5	✓ Clean	`C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2CC(=C(…`
LTP	4QWC	Q97W02	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)COP(=O)(…`
POP	2AGO	Q97W02	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
TTP	1S0O	Q97W02	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]…`
TTW	5YYD	Q47155	481.2 Da LogP -1.59 TPSA 246.9	1 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O…`
XG4	6VG6	Q97W02	506.2 Da LogP -1.73 TPSA 281.7	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(N[P…`
YYY	4QWB	Q97W02	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1529592	Q9UNA4	—	304.3 Da LogP 3.57 TPSA 43.4	✓ Ro5	✓ Clean	`C=CCOC(=O)C(=O)/C=C/c1ccc2c(c1)Cc1ccccc1-2`
CHEMBL1715183	Q9UNA4	—	803.9 Da LogP 4.01 TPSA 236.7	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCNc1ccn(C2OC(COP(=O)(O)OCC3OC(…`
CHEMBL417727	Q9UNA4	—	223.2 Da LogP 2.31 TPSA 60.2	✓ Ro5	Alert	`Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC12503365	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@@H](CO[P@](=O)(O)O[P@…`
ZINC13434879	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)…`
ZINC13434881	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(…`
ZINC13434883	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O…`
ZINC13434884	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)…`
ZINC13435050	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC13507072	1.000	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC1713558	1.000	223.2 Da LogP 2.31 TPSA 60.2	✓ Ro5	Alert	`Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2`
ZINC33979251	1.000	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC8215662	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)…`
ZINC8215945	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@…`
ZINC8664605	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O…`
ZINC12503703	0.982	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(…`
ZINC8215878	0.982	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O…`
ZINC12495199	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O…`
ZINC12501706	0.981	475.2 Da LogP 0.43 TPSA 238.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@](=O)(O)O[P@@…`
ZINC12501708	0.981	475.2 Da LogP 0.43 TPSA 238.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO[P@@](=O)(O)O[P@…`
ZINC13434873	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)…`
ZINC13434875	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(…`
ZINC13434876	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@](=O)…`
ZINC13434878	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)…`
ZINC8215728	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)…`
ZINC12503053	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC13435042	0.959	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O…`
ZINC14960508	0.959	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=…`
ZINC33979243	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC33979244	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)…`
ZINC33979245	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=…`
ZINC33979246	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC8215882	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC3874029	0.870	223.2 Da LogP 2.04 TPSA 60.2	✓ Ro5	Alert	`Nc1ccc2c(c1)C(=O)c1ccccc1C2=O`
ZINC12296728	0.845	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)…`
ZINC13527599	0.845	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O…`
ZINC13527603	0.845	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)…`
ZINC1532627	0.845	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)…`
ZINC1730395	0.845	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O…`
ZINC3869846	0.845	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O…`
ZINC3869847	0.845	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2…`
ZINC3869848	0.845	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O…`
ZINC196576711	0.842	490.2 Da LogP -0.63 TPSA 264.7	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](N)[C@H](CO[P@@](=O)…`
ZINC111459735	0.836	481.2 Da LogP -1.20 TPSA 249.9	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](N)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC138164075	0.836	498.2 Da LogP 0.21 TPSA 227.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC90741958	0.836	347.2 Da LogP 1.01 TPSA 134.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO[P@@](=O)(O)OP)O1`
ZINC90741960	0.836	347.2 Da LogP 1.01 TPSA 134.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO[P@@](=O)(O)OP)…`
ZINC12958401	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)…`
ZINC13538980	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](COP(=O)(O…`
ZINC1532626	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](COP(=O)(O)…`
ZINC3869813	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](COP(=O)(O)O…`
ZINC3869814	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](COP(=O)(O)O)…`
ZINC3869815	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.