Protein profile

VK055_4032

flavodoxin-like fold family protein

Genome: KpATCC43816

Gene: AIK82579.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GXR4

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Amino acids 193

Annotations 3

Features 8

PDB binders 38

Druggability 0.586

Overview

Basic information about this protein and its source genome.

Accession: VK055_4032
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82579.1
Status: annotated
Amino acids: 193
Structure source: AlphaFold + ColabFold

1.6.5.10

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0008753 Catalysis of the reaction: NADPH + H+ + a quinone = NADP+ + a quinol.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 32.099
Localization: Unknown
ColabFold pLDDT: 97.1

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 0.586

Structure A0A0H3GXR4

Pocket Pocket 5

P2Rank 0.588

Structure A0A0H3GXR4

Pocket Pocket 1

ColabFold model

FPocket 0.381 · Pocket 4

P2Rank 0.636 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 184 / 4744 genomes with a hit

Normalized 0.039

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

1.6.5.10

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0008753 Catalysis of the reaction: NADPH + H+ + a quinone = NADP+ + a quinol.

Sequence Features

Domain/signature hits from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
2	192	PANTHER	PTHR46305	-
1	193	FunFam	G3DSA:3.40.50.360:FF:000007	Drug activity modulator B
1	192	SUPERFAMILY	SSF52218	Flavoproteins
1	192	InterPro	IPR029039	Flavoprotein-like superfamily
1	193	Gene3D	G3DSA:3.40.50.360	-
1	193	InterPro	IPR029039	Flavoprotein-like superfamily
3	188	Pfam	PF02525	Flavodoxin-like fold
3	188	InterPro	IPR003680	Flavodoxin-like fold

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_A0A0H3GXR4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_4032	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
5				0.586
3				0.011
4				0.01
6				0.001

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	12.99	0.588
2	3.52	0.103
3	1.16	0.008

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
3				0.084
5				0.01
1				0.005
6				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	14.36	0.636
2	4.38	0.151
3	1.34	0.013

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.

188 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
0TX	4FGK	P16083	319.9 Da LogP 4.81 TPSA 28.2	✓ Ro5	✓ Clean	`CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl`
1PQ	4FGJ	P16083	259.4 Da LogP 2.78 TPSA 60.2	✓ Ro5	✓ Clean	`C[C@@H](CCCN)Nc1cc(cc2c1nccc2)OC`
372	4GR9	P16083	243.3 Da LogP 1.62 TPSA 73.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(C(=O)N2C)CC#N`
3ZU	4XDG	P16083	268.3 Da LogP 2.10 TPSA 78.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(cc3)N`
3ZV	4XDH	P16083	267.3 Da LogP 3.02 TPSA 47.9	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=Nc3ccc(cc3C2=O)OC`
465	3UXE	P16083	303.7 Da LogP 1.49 TPSA 114.7	✓ Ro5	✓ Clean	`CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O)N)C1=O`
4X4	3OX3	P16083	374.4 Da LogP 3.54 TPSA 84.6	✓ Ro5	✓ Clean	`COc1ccc2c([nH]1)c(c3n2cc4c3nccc4)CCNC(=O)c5ccco5`
6A1	3TEM	P16083	357.4 Da LogP 2.24 TPSA 79.0	✓ Ro5	✓ Clean	`C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O`
6T0	5LBT	P16083	240.3 Da LogP 2.82 TPSA 56.7	✓ Ro5	✓ Clean	`CC(C)Cn1cnc2c1c3ccccc3nc2N`
79X	3OX2	P16083	295.3 Da LogP 3.03 TPSA 60.7	✓ Ro5	✓ Clean	`COc1cc-2c(cc1OC)C(=O)n3c2cc4c3ccc(c4)O`
A2Z	3NHJ	P16083	217.2 Da LogP 1.58 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1ccc3c2OCO3)C`
A7B	3NHY	P16083	189.2 Da LogP 1.85 TPSA 42.1	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1cccc2OC`
AA	3TZB	P16083	195.2 Da LogP 2.39 TPSA 40.2	✓ Ro5	Alert	`c1ccc2c(c1)c(c3ccccc3[nH+]2)N`
AD1	2QMY	P16083	179.2 Da LogP -0.75 TPSA 57.6	✓ Ro5	Alert	`CN1C[C@H](C2=CC(=O)C(=O)C=C21)O`
AO	4ZVL	P16083	266.4 Da LogP 2.94 TPSA 20.6	✓ Ro5	✓ Clean	`CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C`
C09	5LBU	P16083	242.3 Da LogP 2.23 TPSA 76.8	✓ Ro5	✓ Clean	`CCOCc1[nH]c2c3ccccc3nc(c2n1)N`
CB1	1XI2	P16083	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O…`
CLQ	4FGL	P16083	319.9 Da LogP 4.81 TPSA 28.2	✓ Ro5	✓ Clean	`CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl`
DM2	4ZVM	P16083	543.5 Da LogP 0.00 TPSA 206.1	3 viol.	Alert	`C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3…`
ET	4ZVK	P16083	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N`
EWQ	3NFR	P16083	233.3 Da LogP 1.86 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1cc(cc2OC)OC)C`
HGZ	3NHP	P16083	249.3 Da LogP 1.86 TPSA 60.6	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1cc(c(c2OC)OC)OC`
K17	4U7G	P16083	433.7 Da LogP 4.61 TPSA 28.7	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br`
K25	4U7F	P16083	476.8 Da LogP 4.68 TPSA 31.9	✓ Ro5	✓ Clean	`CN(C)c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br`
LDP	2QMZ	P16083	153.2 Da LogP 0.60 TPSA 66.5	✓ Ro5	Alert	`c1cc(c(cc1CCN)O)O`
M42	3NHU	P16083	203.2 Da LogP 1.57 TPSA 51.3	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1ccc3c2OCO3`
M49	4GQI	P16083	275.3 Da LogP 1.21 TPSA 87.3	✓ Ro5	✓ Clean	`CC(=O)NCC[C@@H]1c2cc(ccc2NC1=O)NC(=O)C`
ML1	2QWX	P16083	232.3 Da LogP 1.86 TPSA 54.1	✓ Ro5	✓ Clean	`CC(=O)NCCc1c[nH]c2c1cc(cc2)OC`
MXX	3GAM	P16083	233.3 Da LogP 1.86 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1c(ccc2OC)OC)C`
MZX	3NHS	P16083	219.2 Da LogP 1.85 TPSA 51.3	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1c(ccc2OC)OC`
O73	3O73	P16083	412.4 Da LogP 2.41 TPSA 129.5	✓ Ro5	Alert	`Cc1c(c2c(n1C)C(=O)C=C(C2=O)NCCCCN)COc3ccc(cc3)[…`
RZW	3NHR	P16083	263.3 Da LogP 1.87 TPSA 49.7	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1c(c(cc2OC)OC)OC)C`
VAP	3NHK	P16083	263.3 Da LogP 1.87 TPSA 49.7	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1cc(c(c2OC)OC)OC)C`
VK3	2QR2	P16083	172.2 Da LogP 2.01 TPSA 34.1	✓ Ro5	Alert	`CC1=CC(=O)c2ccccc2C1=O`
VVV	3NHF	P16083	249.3 Da LogP 1.86 TPSA 60.6	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1c(c(cc2OC)OC)OC`
XM5	3G5M	P16083	233.2 Da LogP 1.28 TPSA 49.7	✓ Ro5	✓ Clean	`CN1c2c(ccc3c2OCO3)C(=CC1=O)OC`
YTR	3NHL	P16083	233.3 Da LogP 1.86 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1ccc(c2OC)OC)C`
ZXZ	3NHW	P16083	173.2 Da LogP 1.85 TPSA 22.0	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1cccc2)C`

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
CHEMBL300056	P16083	10.06	372.2 Da LogP 2.47 TPSA 43.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CCNC(C)=O)c(I)n2C`
CHEMBL300728	P16083	9.89	417.2 Da LogP 2.38 TPSA 86.4	✓ Ro5	✓ Clean	`COc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]`
CHEMBL52559	P16083	9.74	403.2 Da LogP 2.37 TPSA 97.3	✓ Ro5	✓ Clean	`COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1[N+](=O)[O-]`
52X	P16083	9.52	401.2 Da LogP 2.63 TPSA 83.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1c2cc(ccc2[nH]c1I)NC(=O)OC`
CHEMBL53622	P16083	9.51	291.3 Da LogP 1.77 TPSA 86.4	✓ Ro5	✓ Clean	`COc1ccc2c(c(CCNC(C)=O)cn2C)c1[N+](=O)[O-]`
CHEMBL1770214	P16083	9.41	286.3 Da LogP 2.70 TPSA 67.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2cccc(CCNC(C)=O)c2c1`
CHEMBL300195	P16083	8.96	277.3 Da LogP 1.76 TPSA 97.3	✓ Ro5	✓ Clean	`COc1ccc2[nH]cc(CCNC(C)=O)c2c1[N+](=O)[O-]`
MZC	P16083	8.57	275.3 Da LogP 2.02 TPSA 83.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1c[nH]c2c1cc(cc2)NC(=O)OC`
CHEMBL33700	P16083	8.55	246.3 Da LogP 1.87 TPSA 43.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CCNC(C)=O)cn2C`
CHEMBL457126	P16083	8.52	304.3 Da LogP 2.03 TPSA 80.4	✓ Ro5	Alert	`CCOC(=O)c1[nH]c2ccc(OC)cc2c1CCNC(C)=O`
6T3	P16083	8.40	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COC/C=C/COC2)…`
CHEMBL1945729	P16083	8.39	305.7 Da LogP 1.20 TPSA 114.3	✓ Ro5	✓ Clean	`CNc1c(Cl)c(N)c2c3c(cc(C(N)=O)nc13)C(=O)N2C`
695	P16083	8.31	306.4 Da LogP 1.43 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2c1cc(cc2)S(=O)(=O)NC`
CHEMBL8602	P16083	8.22	410.5 Da LogP 2.92 TPSA 88.3	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4cc(OC)c(OC)c(O)c4c(=O)c1c…`
CHEMBL55084	P16083	8.21	417.2 Da LogP 2.38 TPSA 86.4	✓ Ro5	✓ Clean	`COc1cc2c(CCNC(C)=O)c(I)n(C)c2cc1[N+](=O)[O-]`
ML2	P16083	8.19	358.2 Da LogP 2.46 TPSA 54.1	✓ Ro5	✓ Clean	`CC(=O)NCCc1c2cc(ccc2[nH]c1I)OC`
CHEMBL465378	P16083	8.11	255.3 Da LogP 2.78 TPSA 49.3	✓ Ro5	✓ Clean	`C=CCC(=O)NCCc1cccc2ccc(O)cc12`
XRA	P16083	8.11	383.4 Da LogP 1.78 TPSA 107.0	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4`
CHEMBL124254	P16083	8.05	378.5 Da LogP 3.51 TPSA 58.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(OC)cc4c(=O)c1c23`
CHEMBL134447	P16083	8.04	285.3 Da LogP 2.70 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)=CC2`
CHEMBL457992	P16083	8.04	358.4 Da LogP 2.31 TPSA 88.4	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc2cccc(CCNC(=O)c3ccco3)c2c1`
CHEMBL4514167	P16083	8.00	292.3 Da LogP 3.39 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1`
CHEMBL457541	P16083	7.96	281.3 Da LogP 3.11 TPSA 62.5	✓ Ro5	✓ Clean	`O=C(NCCc1cccc2ccc(O)cc12)c1ccco1`
CHEMBL493424	P16083	7.96	302.3 Da LogP 2.85 TPSA 80.6	✓ Ro5	✓ Clean	`C=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12`
CHEMBL455339	P16083	7.92	256.3 Da LogP 1.84 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)c1ccc2cccc(CNC(C)=O)c2c1`
CHEMBL1967497	P16083	7.89	337.4 Da LogP 3.71 TPSA 76.0	✓ Ro5	Alert	`COc1ccc2nc(C)cc(N/N=C/c3cccc(OC)c3O)c2c1`
CHEMBL1836819	P16083	7.85	352.4 Da LogP 2.43 TPSA 78.7	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn…`
CHEMBL457539	P16083	7.85	271.3 Da LogP 2.84 TPSA 38.8	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCN3CCOC3=O)c2c1`
CHEMBL495399	P16083	7.85	261.3 Da LogP 1.90 TPSA 68.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc2occ(CCNC(C)=O)c2c1`
CHEMBL3770674	P16083	7.84	367.4 Da LogP 3.90 TPSA 143.4	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-]…`
CHEMBL3770366	P16083	7.82	367.4 Da LogP 3.90 TPSA 143.4	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])…`
CHEMBL4435240	P16083	7.82	305.4 Da LogP 4.19 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/Cc3ccccc3)c2c1`
CHEMBL125082	P16083	7.80	364.4 Da LogP 3.21 TPSA 69.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4c(=O)c1c23`
CHEMBL446329	P16083	7.80	276.3 Da LogP 2.29 TPSA 80.6	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2occ(CCNC(C)=O)c2c1`
CHEMBL8150	P16083	7.77	394.5 Da LogP 3.21 TPSA 68.1	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(OC)c4c(=O)c1c23`
CHEMBL1237241	P16083	7.75	326.3 Da LogP 3.50 TPSA 102.8	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1`
CHEMBL456727	P16083	7.75	259.4 Da LogP 3.24 TPSA 29.1	✓ Ro5	✓ Clean	`CSc1ccc2cccc(CCNC(C)=O)c2c1`
CHEMBL494566	P16083	7.74	315.4 Da LogP 3.07 TPSA 68.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1`
CHEMBL458209	P16083	7.68	291.4 Da LogP 1.92 TPSA 63.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2ccc(S(C)(=O)=O)cc12`
CHEMBL521826	P16083	7.64	304.3 Da LogP 2.93 TPSA 80.6	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2occ(CCNC(=O)C(C)C)c2c1`
CHEMBL456691	P16083	7.62	298.3 Da LogP 3.04 TPSA 67.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2cccc(CNC(=O)C3CC3)c2c1`
CHEMBL3770215	P16083	7.57	401.3 Da LogP 4.75 TPSA 100.3	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(Br)cc3)o2)cc1`
CHEMBL443636	P16083	7.55	249.3 Da LogP 1.93 TPSA 46.2	✓ Ro5	✓ Clean	`CS(=O)(=O)NCCc1cccc2ccccc12`
CHEMBL34348	P16083	7.54	305.4 Da LogP 3.82 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCNC(=O)c3ccccc3)c2c1`
CHEMBL8219	P16083	7.51	380.4 Da LogP 2.91 TPSA 79.1	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(O)c4c(=O)c1c23`
CHEMBL457763	P16083	7.50	292.4 Da LogP 1.17 TPSA 89.3	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2ccc(S(N)(=O)=O)cc12`
CHEMBL24057	P16083	7.46	304.4 Da LogP 3.18 TPSA 112.9	✓ Ro5	✓ Clean	`N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1`
CHEMBL3769989	P16083	7.46	424.5 Da LogP 3.36 TPSA 187.5	1 viol.	✓ Clean	`CC(=O)O.CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)…`
DXH	P16083	7.44	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL456646	P16083	7.43	275.4 Da LogP 2.26 TPSA 52.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2ccc([S+](C)[O-])cc12`
STI	P16083	7.41	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)C…`
6T2	P16083	7.40	443.6 Da LogP 3.92 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC…`
CHEMBL4463549	P16083	7.40	336.4 Da LogP 2.50 TPSA 111.1	✓ Ro5	✓ Clean	`NCCNC(=O)c1cc([N+](=O)[O-])cc2ccc(-c3ccccc3)nc12`
CHEMBL1836822	P16083	7.38	338.4 Da LogP 2.13 TPSA 89.7	✓ Ro5	✓ Clean	`C[N+](C)([O-])CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23`
CHEMBL443429	P16083	7.38	247.3 Da LogP 1.75 TPSA 88.0	✓ Ro5	✓ Clean	`CC(=O)NCCc1c[nH]c2ccc([N+](=O)[O-])cc12`
CHEMBL37703	P16083	7.36	271.4 Da LogP 3.16 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCNC(=O)C(C)C)c2c1`
CHEMBL340884	P16083	7.34	350.4 Da LogP 2.73 TPSA 58.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3nc(C)n2c31`
CHEMBL4558270	P16083	7.34	323.4 Da LogP 3.41 TPSA 87.0	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3cc(O)cc(O)c3)c2c1`
CHEMBL1836826	P16083	7.33	415.3 Da LogP 3.50 TPSA 69.5	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c(=O)c4cc(Br)ccc4…`
CHEMBL133534	P16083	7.32	361.4 Da LogP 4.23 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)=C(c1ccccc1)C2`
CHEMBL334645	P16083	7.31	245.3 Da LogP 2.55 TPSA 38.3	✓ Ro5	✓ Clean	`CCC(=O)NCCC1=CCc2ccc(OC)cc21`
CHEMBL124373	P16083	7.30	336.4 Da LogP 2.43 TPSA 69.9	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCCN(C)C)c3c(=O)c4cc(O)ccc4n1c23`
CHEMBL3770283	P16083	7.30	332.4 Da LogP 3.80 TPSA 112.9	✓ Ro5	✓ Clean	`Cc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1C`
CHEMBL457764	P16083	7.29	287.4 Da LogP 3.61 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCc1cccc2ccc(O)cc12`
CHEMBL4436961	P16083	7.28	307.4 Da LogP 3.70 TPSA 66.7	✓ Ro5	Alert	`COc1ccc2nc(C)cc(N/N=C/c3ccc(O)cc3)c2c1`
CHEMBL467573	P16083	7.28	309.3 Da LogP 3.15 TPSA 68.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc2cccc(CNC(=O)c3ccco3)c2c1`
CHEMBL457540	P16083	7.27	295.3 Da LogP 3.41 TPSA 51.5	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCNC(=O)c3ccco3)c2c1`
STL	P16083	7.27	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O`
CHEMBL1836825	P16083	7.25	336.4 Da LogP 2.73 TPSA 69.5	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c(=O)c4ccccc4n1c23`
CHEMBL521827	P16083	7.25	328.3 Da LogP 3.18 TPSA 93.7	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2occ(CCNC(=O)c3ccco3)c2c1`
TE7	P16083	7.23	336.4 Da LogP 2.42 TPSA 58.9	✓ Ro5	✓ Clean	`CN(C)CCNc1ccc2c3c1C(=O)c4cc(ccc4-n3cn2)OC`
CHEMBL457533	P16083	7.21	268.3 Da LogP 2.08 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc2cccc(CC3=NC(=O)NC3=O)c2c1`
CHEMBL511361	P16083	7.21	326.4 Da LogP 2.13 TPSA 58.6	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCNC(=O)CN3CCCC3=O)c2c1`
UXH	P16083	7.21	291.7 Da LogP 0.74 TPSA 128.3	✓ Ro5	✓ Clean	`CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=O`
CHEMBL323332	P16083	7.19	233.3 Da LogP 2.12 TPSA 51.5	✓ Ro5	✓ Clean	`COc1ccc2occ(CCNC(C)=O)c2c1`
CHEMBL4534563	P16083	7.19	335.4 Da LogP 3.70 TPSA 83.8	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3ccc(C(=O)O)cc3)c2c1`
CHEMBL3769837	P16083	7.17	322.4 Da LogP 3.99 TPSA 100.3	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccccc3)o2)cc1`
CHEMBL3771399	P16083	7.17	262.3 Da LogP 3.90 TPSA 63.0	✓ Ro5	✓ Clean	`N=C(N)c1ccc(-c2ccc(-c3ccccc3)o2)cc1`
CHEMBL451333	P16083	7.17	338.4 Da LogP 3.58 TPSA 80.6	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2occ(CCNC(=O)c3ccccc3)c2c1`
CHEMBL505118	P16083	7.17	298.3 Da LogP 2.10 TPSA 98.5	✓ Ro5	✓ Clean	`NC(=O)c1ccc2occ(CCNC(=O)c3ccco3)c2c1`
CHEMBL4443539	P16083	7.16	367.5 Da LogP 4.26 TPSA 68.0	✓ Ro5	✓ Clean	`NCCNC(=O)c1cccc2nc(-c3ccc(-c4ccccc4)cc3)ccc12`
CHEMBL52755	P16083	7.16	403.2 Da LogP 2.37 TPSA 97.3	✓ Ro5	✓ Clean	`COc1cc2c(CCNC(C)=O)c(I)[nH]c2cc1[N+](=O)[O-]`
CHEMBL111674	P16083	7.15	283.4 Da LogP 3.31 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2c(CCNC(=O)C3CCC3)cccc2c1`
CHEMBL4553527	P16083	7.15	281.3 Da LogP 2.72 TPSA 75.2	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3c[nH]cn3)c2c1`
CHEMBL1836823	P16083	7.14	366.4 Da LogP 2.74 TPSA 78.7	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3nc(…`
CHEMBL3770187	P16083	7.14	336.4 Da LogP 4.30 TPSA 100.3	✓ Ro5	✓ Clean	`CC(=O)O.Cc1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1`
CHEMBL1836818	P16083	7.13	399.3 Da LogP 3.48 TPSA 49.6	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCCN(C)C)c3c(=O)c4cc(Br)ccc4n1c23`
CHEMBL1237284	P16083	7.08	336.4 Da LogP 3.91 TPSA 89.7	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2…`
CHEMBL124374	P16083	7.08	322.4 Da LogP 2.12 TPSA 69.9	✓ Ro5	✓ Clean	`CN(C)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23`
CHEMBL1836817	P16083	7.08	338.4 Da LogP 2.86 TPSA 49.6	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCCN(C)C)c3c(=O)c4cc(F)ccc4n1c23`
CHEMBL147350	P16083	7.05	320.4 Da LogP 2.72 TPSA 49.6	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCCN(C)C)c3c(=O)c4ccccc4n1c23`
CHEMBL4443793	P16083	7.05	343.4 Da LogP 4.08 TPSA 75.2	✓ Ro5	✓ Clean	`COc1ccc2nc(-c3ccccc3)cc(N/N=C/c3c[nH]cn3)c2c1`
CHEMBL1836821	P16083	7.02	322.4 Da LogP 2.42 TPSA 69.5	✓ Ro5	✓ Clean	`C[N+](C)([O-])CCNc1ccc2ncn3c4ccccc4c(=O)c1c23`
CHEMBL1836795	P16083	7.01	324.4 Da LogP 2.55 TPSA 49.6	✓ Ro5	✓ Clean	`CN(C)CCNc1ccc2ncn3c4ccc(F)cc4c(=O)c1c23`
CHEMBL1836824	P16083	7.01	354.4 Da LogP 2.87 TPSA 69.5	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c(=O)c4cc(F)ccc4n…`
CHEMBL3769656	P16083	7.01	340.4 Da LogP 4.13 TPSA 100.3	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc(F)c3)o2)cc1`
CHEMBL5893169	P16083	7.01	300.7 Da LogP 3.58 TPSA 64.7	✓ Ro5	✓ Clean	`Nc1cc(Cl)c(-c2ccnc(F)c2)c(-c2cccnc2)n1`
CHEMBL598253	P16083	7.01	353.4 Da LogP 1.83 TPSA 91.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3nnn…`
CHEMBL611083	P16083	7.01	342.4 Da LogP 3.59 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc(Nc2ccc3nnn4c5ccccc5c(=O)c2c34)cc1`
CHEMBL8238	P16083	7.00	364.4 Da LogP 3.20 TPSA 58.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4c(OC)cccc4c(=O)c1c23`

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
ZINC119632	1.000	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC12353732	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1`
ZINC13099251	1.000	289.3 Da LogP 4.52 TPSA 45.6	✓ Ro5	✓ Clean	`CN(N=O)c1ccc(/C=C\c2ccnc3ccccc23)cc1`
ZINC1857524289	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1`
ZINC19632912	1.000	240.3 Da LogP 2.82 TPSA 56.7	✓ Ro5	✓ Clean	`CC(C)Cn1cnc2c(N)nc3ccccc3c21`
ZINC2043398	1.000	499.6 Da LogP 3.46 TPSA 139.2	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)c…`
ZINC253994534	1.000	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c…`
ZINC31760523	1.000	292.3 Da LogP 3.39 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C\c3cccnc3)c2c1`
ZINC33963622	1.000	295.3 Da LogP 3.03 TPSA 60.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)-c1cc3cc(O)ccc3n1C2=O`
ZINC3820043	1.000	443.6 Da LogP 3.92 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3…`
ZINC39129916	1.000	359.4 Da LogP 3.22 TPSA 73.8	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1`
ZINC3950132	1.000	368.5 Da LogP 3.07 TPSA 89.2	✓ Ro5	Alert	`Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1`
ZINC3954254	1.000	289.3 Da LogP 4.52 TPSA 45.6	✓ Ro5	✓ Clean	`CN(N=O)c1ccc(/C=C/c2ccnc3ccccc23)cc1`
ZINC43153645	1.000	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(…`
ZINC43202335	1.000	492.6 Da LogP 4.01 TPSA 96.9	✓ Ro5	✓ Clean	`CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc…`
ZINC4475105	1.000	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC4821732	1.000	270.3 Da LogP 4.89 TPSA 28.7	✓ Ro5	✓ Clean	`C(=C\c1c[nH]c2ccccc12)\c1ccc2ccccc2n1`
ZINC5499390	1.000	378.5 Da LogP 3.51 TPSA 58.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(OC)cc4c(=O)c1c23`
ZINC5552531	1.000	292.3 Da LogP 3.39 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1`
ZINC6787	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1`
ZINC8616443	1.000	270.3 Da LogP 4.89 TPSA 28.7	✓ Ro5	✓ Clean	`C(=C/c1c[nH]c2ccccc12)\c1ccc2ccccc2n1`
ZINC8830553	1.000	476.8 Da LogP 4.68 TPSA 31.9	✓ Ro5	✓ Clean	`CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1`
ZINC95616601	1.000	383.4 Da LogP 1.78 TPSA 107.0	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC`
ZINC95938301	1.000	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(…`
ZINC1910616	0.841	471.5 Da LogP 2.99 TPSA 150.2	✓ Ro5	✓ Clean	`Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c…`
ZINC22011578	0.838	482.5 Da LogP 4.05 TPSA 113.1	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)…`
ZINC255004330	0.838	499.6 Da LogP 3.47 TPSA 127.7	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C=NN)cc1…`
ZINC1613461	0.808	364.4 Da LogP 3.10 TPSA 88.4	✓ Ro5	✓ Clean	`CN(C)CCNC(=O)c1cc([N+](=O)[O-])cc2ccc(-c3ccccc3…`
ZINC5330565	0.796	291.4 Da LogP 4.00 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3ccccc3)c2c1`
ZINC21169	0.783	247.3 Da LogP 2.64 TPSA 38.3	✓ Ro5	✓ Clean	`CCC(=O)NCC[C@H]1CCc2ccc(OC)cc21`
ZINC3825731	0.783	247.3 Da LogP 2.64 TPSA 38.3	✓ Ro5	✓ Clean	`CCC(=O)NCC[C@@H]1CCc2ccc(OC)cc21`
ZINC82151302	0.771	291.7 Da LogP 0.74 TPSA 128.3	✓ Ro5	✓ Clean	`CN1C(=O)c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c1c23`
ZINC3825293	0.767	364.4 Da LogP 3.21 TPSA 69.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4c(=O)c1c23`
ZINC2325791968	0.761	404.5 Da LogP 4.36 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(CCNC(=O)NCCC1=CCc3ccc(OC)cc31)=C…`
ZINC97758760	0.750	362.4 Da LogP 2.56 TPSA 78.7	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1`
ZINC5439936	0.743	485.5 Da LogP 1.07 TPSA 168.8	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)…`
ZINC5439938	0.743	485.5 Da LogP 1.07 TPSA 168.8	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)…`
ZINC5439942	0.743	485.5 Da LogP 1.07 TPSA 168.8	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)…`
ZINC5439944	0.743	485.5 Da LogP 1.07 TPSA 168.8	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)…`
ZINC143335655	0.739	366.4 Da LogP 2.88 TPSA 77.3	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(C)n2C)c1ccccn1`
ZINC2053493017	0.738	274.4 Da LogP 4.47 TPSA 16.1	✓ Ro5	Alert	`CN(C)c1ccc(C=Cc2ccnc3ccccc23)cc1`
ZINC27997	0.738	274.4 Da LogP 4.47 TPSA 16.1	✓ Ro5	Alert	`CN(C)c1ccc(/C=C/c2ccnc3ccccc23)cc1`
ZINC4707524	0.738	274.4 Da LogP 4.47 TPSA 16.1	✓ Ro5	Alert	`CN(C)c1ccc(/C=C\c2ccnc3ccccc23)cc1`
ZINC13319959	0.737	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(/C=C\c2ccc(O)cc2)cc1`
ZINC1510311	0.737	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2ccc(O)cc2)cc1`
ZINC1875408805	0.737	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(C=Cc2ccc(O)cc2)cc1`
ZINC6717217	0.735	417.5 Da LogP 3.53 TPSA 78.4	✓ Ro5	✓ Clean	`COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1`
ZINC28475597	0.732	212.3 Da LogP 2.19 TPSA 56.7	✓ Ro5	✓ Clean	`CCn1cnc2c(N)nc3ccccc3c21`
ZINC5723873	0.726	364.4 Da LogP 3.20 TPSA 58.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4ccc(OC)cc4c(=O)c1c23`
ZINC31760519	0.725	262.3 Da LogP 3.38 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1cc(N/N=C\c2cccnc2)c2ccccc2n1`

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.