Protein profile

VK055_0782

FAD binding domain protein

Genome: KpATCC43816

Gene: AIK79405.1 Structure source: AlphaFold + ColabFold UniProt A0A422Z2Q9

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Amino acids 357

Annotations 1

Features 16

PDB binders 4

Druggability 0.999

Overview

Basic information about this protein and its source genome.

Accession: VK055_0782
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79405.1
Status: annotated
Amino acids: 357
Structure source: AlphaFold + ColabFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 50.0
Human E-value: 2.43e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 25.417
Localization: Cytoplasmic
ColabFold pLDDT: 94.29

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 0.999

Structure A0A422Z2Q9

Pocket Pocket 1

P2Rank 0.985

Structure A0A422Z2Q9

Pocket Pocket 1

ColabFold model

FPocket 0.748 · Pocket 2

P2Rank 0.962 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 2 / 4744 genomes with a hit

Normalized 0

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
4	92	PANTHER	PTHR43563	AMINE OXIDASE
2	353	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
2	353	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	18	Phobius	SIGNAL_PEPTIDE	Signal peptide region
8	72	Pfam	PF13450	NAD(P)-binding Rossmann-like domain
196	296	SUPERFAMILY	SSF54373	FAD-linked reductases, C-terminal domain
6	13	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
2	94	Gene3D	G3DSA:3.50.50.60	-
2	94	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
19	357	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
14	18	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
97	357	Gene3D	G3DSA:3.50.50.60	-
97	357	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
108	353	Pfam	PF01593	Flavin containing amine oxidoreductase
108	353	InterPro	IPR002937	Amine oxidase

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_A0A422Z2Q9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0782	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				0.999

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	26.13	0.911
2	14.56	0.726
3	2.04	0.045
4	1.82	0.035
5	1.46	0.02

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
2				0.748
7				0.28

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	17.87	0.81
2	11.41	0.609
3	2.83	0.088
4	1.21	0.011
5	0.96	0.005

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.

154 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
4HA	2YG4	B0F9F6	90.1 Da LogP -1.00 TPSA 47.9	✓ Ro5	✓ Clean	`C(CCO)C[NH3+]`
DCX	2Z5Y	P21397	218.3 Da LogP 4.75 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCP(=O)(C)C`
FDA	3RHA	A1R0W1	787.6 Da LogP -1.75 TPSA 363.3	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…`
HRM	2Z5Y	P21397	212.3 Da LogP 3.03 TPSA 37.9	✓ Ro5	✓ Clean	`Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC`

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
CHEMBL5271774	P21397	10.85	294.3 Da LogP 1.72 TPSA 91.6	✓ Ro5	✓ Clean	`Cc1c(C(=O)CC(C#N)C#N)c(=O)n(-c2ccccc2)n1C`
CHEMBL2022927	P19643	10.60	394.4 Da LogP 2.97 TPSA 102.9	✓ Ro5	✓ Clean	`C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=…`
CHEMBL209413	P21397	10.00	356.3 Da LogP 4.38 TPSA 52.1	✓ Ro5	Alert	`COc1ccc2c(c1)-c1nnc(-c3cccc(C(F)(F)F)c3)cc1C2=O`
CHEMBL5268306	P21397	10.00	375.5 Da LogP 5.37 TPSA 27.6	1 viol.	✓ Clean	`Fc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1`
CHEMBL5269241	P21397	10.00	313.4 Da LogP 3.48 TPSA 27.6	✓ Ro5	✓ Clean	`CNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1`
CHEMBL5270226	P21397	10.00	353.5 Da LogP 4.35 TPSA 27.6	✓ Ro5	✓ Clean	`C=CCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(F)cc1`
CHEMBL5271570	P21397	10.00	357.5 Da LogP 3.88 TPSA 36.9	✓ Ro5	✓ Clean	`CCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1`
CHEMBL5272518	P21397	10.00	343.4 Da LogP 3.49 TPSA 36.9	✓ Ro5	✓ Clean	`CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1`
CHEMBL5272772	P21397	10.00	341.5 Da LogP 4.18 TPSA 27.6	✓ Ro5	✓ Clean	`CCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(F)cc1`
CHEMBL5273835	P21397	10.00	405.5 Da LogP 5.38 TPSA 36.9	1 viol.	✓ Clean	`COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)c…`
CHEMBL5275680	P21397	10.00	339.4 Da LogP 4.04 TPSA 27.6	✓ Ro5	✓ Clean	`C=CCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1`
CHEMBL5276967	P21397	10.00	327.4 Da LogP 3.79 TPSA 27.6	✓ Ro5	✓ Clean	`CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(F)cc1`
CHEMBL5280524	P21397	10.00	361.9 Da LogP 4.52 TPSA 27.6	✓ Ro5	✓ Clean	`CCNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1`
CHEMBL5282135	P21397	10.00	389.5 Da LogP 5.68 TPSA 27.6	1 viol.	✓ Clean	`Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)cc1`
CHEMBL5283319	P21397	10.00	347.8 Da LogP 4.13 TPSA 27.6	✓ Ro5	✓ Clean	`CNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1`
CHEMBL5284012	P21397	10.00	409.9 Da LogP 6.03 TPSA 27.6	1 viol.	✓ Clean	`Fc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=S)Nc2ccccc2)cc1`
CHEMBL5284128	P21397	10.00	369.5 Da LogP 4.05 TPSA 36.9	✓ Ro5	✓ Clean	`C=CCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1`
CHEMBL5290358	P21397	10.00	373.9 Da LogP 4.69 TPSA 27.6	✓ Ro5	✓ Clean	`C=CCNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1`
CHEMBL5291452	P21397	10.00	327.4 Da LogP 3.87 TPSA 27.6	✓ Ro5	✓ Clean	`CCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1`
CHEMBL8706	P21397	9.52	272.2 Da LogP 3.33 TPSA 12.5	✓ Ro5	✓ Clean	`C#CCN(C)CCCOc1ccc(Cl)cc1Cl`
CHEMBL5270286	P21397	9.46	294.3 Da LogP 2.20 TPSA 89.9	✓ Ro5	✓ Clean	`Cc1c(-c2cc(C#N)c(N)o2)c(=O)n(-c2ccccc2)n1C`
CHEMBL3319256	P21397	9.41	320.2 Da LogP 4.13 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21`
CHEMBL276076	P19643	9.40	298.3 Da LogP 4.13 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3ccc(F)cc3)cc2oc1=O`
CHEMBL5178014	P21397	9.40	401.9 Da LogP 3.41 TPSA 73.8	✓ Ro5	✓ Clean	`C#CCN(C)CCCOc1cc(NCc2ccc(C(=O)NO)cc2)ccc1Cl`
CHEMBL5196906	Q8BW75	9.40	229.7 Da LogP 2.22 TPSA 35.2	✓ Ro5	✓ Clean	`Cl.NC/C(=C\F)[C@H]1Cc2ccccc2O1`
CHEMBL1760721	P19643	9.35	367.4 Da LogP 5.34 TPSA 67.5	1 viol.	✓ Clean	`O=[N+]([O-])c1cccc(C2CC(c3c4ccccc4cc4ccccc34)=N…`
CHEMBL4104691	P21397	9.32	364.2 Da LogP 4.24 TPSA 56.2	✓ Ro5	✓ Clean	`COCCn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21`
CHEMBL274029	P19643	9.30	204.2 Da LogP 2.42 TPSA 39.4	✓ Ro5	✓ Clean	`COc1ccc2c(C)c(C)c(=O)oc2c1`
CHEMBL86304	P21397	9.30	268.7 Da LogP 1.40 TPSA 41.6	✓ Ro5	✓ Clean	`O=C(NCCN1CCOCC1)c1ccc(Cl)cc1`
CHEMBL1760722	P19643	9.22	352.4 Da LogP 5.44 TPSA 33.6	1 viol.	✓ Clean	`COc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1`
CHEMBL274030	P19643	9.22	314.8 Da LogP 4.64 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O`
CHEMBL4061639	P21397	9.18	303.7 Da LogP 3.62 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1ncc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc21`
CHEMBL1256153	P21397	9.15	260.3 Da LogP 2.87 TPSA 43.1	✓ Ro5	✓ Clean	`c1ccc(Cc2nc3ccccc3n3cnnc23)cc1`
CHEMBL3415804	P21397	9.14	265.3 Da LogP 1.01 TPSA 91.0	✓ Ro5	✓ Clean	`C#CCN(C)CC(=C)c1ccoc1.O=C(O)C(=O)O`
CHEMBL274513	P19643	9.10	311.3 Da LogP 3.85 TPSA 65.5	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3cc(C4CC4)on3)cc2oc1=O`
CHEMBL1651055	P21397	9.08	261.3 Da LogP 3.45 TPSA 39.2	✓ Ro5	✓ Clean	`COc1cc2c3c(nccc3c1)-c1ccccc1C2=O`
CHEMBL3415795	P21397	9.07	300.6 Da LogP 3.45 TPSA 3.2	✓ Ro5	✓ Clean	`C#CCN(C)CC(=C)c1ccc(Br)cc1.Cl`
CHEMBL18966	P19643	9.05	294.3 Da LogP 4.30 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)cc1`
CHEMBL19004	P19643	9.05	330.4 Da LogP 3.96 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O`
CHEMBL592976	P19643	9.05	265.4 Da LogP 2.68 TPSA 41.3	✓ Ro5	✓ Clean	`NC(=S)N1NC2=C(CCCC2)C1c1cccs1`
CHEMBL596453	P19643	9.02	249.3 Da LogP 2.21 TPSA 54.4	✓ Ro5	✓ Clean	`NC(=S)N1NC2=C(CCCC2)C1c1ccco1`
CHEMBL3319268	P19643	9.00	305.2 Da LogP 4.73 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ccc2c1`
CHEMBL3415817	P21397	9.00	344.2 Da LogP 2.73 TPSA 77.8	✓ Ro5	✓ Clean	`C#CCN(C)CC(=C)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O`
CHEMBL4748517	P21397	9.00	461.9 Da LogP 4.63 TPSA 77.0	✓ Ro5	✓ Clean	`COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc…`
CHEMBL4757953	P21397	9.00	461.9 Da LogP 4.49 TPSA 85.8	✓ Ro5	✓ Clean	`COc1ccc(C(/C=C/c2ccccc2Cl)=N/NC(=O)Cn2c(=O)oc3c…`
CHEMBL4761363	P21397	9.00	427.5 Da LogP 3.84 TPSA 85.8	✓ Ro5	✓ Clean	`COc1cccc(/C=C/C(=N\NC(=O)Cn2c(=O)oc3ccccc32)c2c…`
CHEMBL4762228	P21397	9.00	496.4 Da LogP 5.14 TPSA 85.8	1 viol.	✓ Clean	`COc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc…`
CHEMBL4787184	P21397	9.00	461.9 Da LogP 4.49 TPSA 85.8	✓ Ro5	✓ Clean	`COc1ccccc1/C=C/C(=N\NC(=O)Cn1c(=O)oc2ccc(Cl)cc2…`
CHEMBL4787516	P21397	9.00	397.4 Da LogP 3.83 TPSA 76.6	✓ Ro5	✓ Clean	`O=C(Cn1c(=O)oc2ccccc21)N/N=C(\C=C\c1ccccc1)c1cc…`
CHEMBL3319269	P19643	8.96	319.2 Da LogP 4.74 TPSA 34.0	✓ Ro5	✓ Clean	`Cn1ccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21`
CHEMBL1482039	P21397	8.89	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)OC(/C=C/c2ccccc2)C1`
CHEMBL18327	P19643	8.89	314.3 Da LogP 3.50 TPSA 78.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3nc(C(C)C)no3)cc2oc1=O`
CHEMBL17092	P19643	8.85	321.3 Da LogP 3.00 TPSA 81.1	✓ Ro5	✓ Clean	`N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O`
CHEMBL18317	P19643	8.85	329.4 Da LogP 4.57 TPSA 52.3	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3csc(C(C)C)n3)cc2oc1=O`
CHEMBL3319244	P19643	8.85	306.2 Da LogP 4.12 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1`
CHEMBL3415783	P21397	8.85	399.4 Da LogP 3.14 TPSA 87.1	✓ Ro5	✓ Clean	`C#CCN(C)CC(=C)c1cccc(COc2ccc(F)cc2)c1.O=C(O)C(=…`
CHEMBL3319257	P21397	8.84	320.2 Da LogP 4.13 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1`
CHEMBL3408926	P21397	8.80	426.5 Da LogP 3.23 TPSA 96.6	✓ Ro5	Alert	`C/C(=N\NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)c1c…`
CHEMBL3415611	P21397	8.72	385.4 Da LogP 2.80 TPSA 95.9	✓ Ro5	✓ Clean	`C#CCNCC(=C)c1cccc(OCc2cccc(F)c2)c1.O=C(O)C(=O)O`
CHEMBL18042	P19643	8.70	348.3 Da LogP 5.01 TPSA 39.4	1 viol.	✓ Clean	`Cc1c(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O`
CHEMBL293004	P21397	8.70	310.4 Da LogP 3.10 TPSA 62.1	✓ Ro5	Alert	`COc1ccccc1C1CC(c2ccc(O)cc2)=NN1C(C)=O`
CHEMBL434261	P19643	8.70	305.3 Da LogP 2.83 TPSA 76.6	✓ Ro5	✓ Clean	`N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1`
CHEMBL1760715	P19643	8.68	356.9 Da LogP 6.09 TPSA 24.4	1 viol.	✓ Clean	`Clc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1`
CHEMBL3585822	P21397	8.68	340.3 Da LogP 0.97 TPSA 105.9	✓ Ro5	✓ Clean	`NNC(=O)CN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2`
CHEMBL1760713	P19643	8.64	367.4 Da LogP 5.34 TPSA 67.5	1 viol.	✓ Clean	`O=[N+]([O-])c1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN…`
CHEMBL3415816	P21397	8.64	311.3 Da LogP 1.70 TPSA 77.8	✓ Ro5	✓ Clean	`C#CCN(C)CC(=C)c1ccc(F)c(F)c1.O=C(O)C(=O)O`
CHEMBL3317469	P19643	8.63	289.7 Da LogP 3.61 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(Cl)c1)c1ccc2[nH]ncc2c1`
CHEMBL340807	P21397	8.60	214.3 Da LogP 2.54 TPSA 37.4	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)C(C)=NCC3`
CHEMBL356977	P19643	8.59	325.3 Da LogP 3.90 TPSA 82.6	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2oc1=O`
CHEMBL3319247	P19643	8.58	289.7 Da LogP 3.61 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(F)c1)c1ccc2[nH]ncc2c1`
CHEMBL1258610	P21397	8.57	393.5 Da LogP 4.24 TPSA 63.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(-c2nnc3c(C(=O)c4ccccc4)nc4ccccc4n23)…`
CHEMBL1258839	P21397	8.57	350.4 Da LogP 4.18 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1nc2ccccc2n2c(-c3ccccc3)nnc12`
CHEMBL3319246	P19643	8.56	306.2 Da LogP 4.12 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2[nH]ncc2c1`
CHEMBL108697	P19643	8.55	298.3 Da LogP 4.13 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3cccc(F)c3)cc2oc1=O`
CHEMBL1257814	P21397	8.55	368.4 Da LogP 4.76 TPSA 70.4	✓ Ro5	Alert	`C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccc(O)cc1`
CHEMBL4635389	P19643	8.55	287.3 Da LogP 1.88 TPSA 51.9	✓ Ro5	✓ Clean	`C#CCN(C)Cc1cc2cc(OC)c(OC)cc2oc1=O`
CHEMBL108928	P19643	8.52	316.3 Da LogP 4.27 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3cc(F)cc(F)c3)cc2oc1=O`
CHEMBL298006	P19643	8.52	212.3 Da LogP 2.24 TPSA 8.2	✓ Ro5	✓ Clean	`C#CCN(C)Cc1cc2ccccc2n1C`
CHEMBL4161420	P21397	8.52	516.7 Da LogP 4.62 TPSA 91.6	1 viol.	✓ Clean	`Cc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3C)N(C)S(=O)(…`
CHEMBL593763	P19643	8.52	425.9 Da LogP 3.25 TPSA 105.8	✓ Ro5	✓ Clean	`CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.CS(=O)(=O…`
CHEMBL3094016	P19643	8.51	359.8 Da LogP 2.89 TPSA 91.8	✓ Ro5	✓ Clean	`NC(=O)COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12`
CHEMBL5567948	P21397	8.49	438.9 Da LogP 5.28 TPSA 42.7	1 viol.	✓ Clean	`Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(-c4ccccc4…`
CHEMBL109018	P19643	8.48	314.8 Da LogP 4.64 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3cccc(Cl)c3)cc2oc1=O`
CHEMBL16781	P19643	8.48	312.3 Da LogP 2.07 TPSA 77.5	✓ Ro5	✓ Clean	`O=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1CCO`
CHEMBL1257932	P21397	8.47	354.4 Da LogP 4.37 TPSA 70.4	✓ Ro5	Alert	`Oc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1`
CHEMBL3415805	P21397	8.47	227.8 Da LogP 2.75 TPSA 3.2	✓ Ro5	✓ Clean	`C#CCN(C)CC(=C)c1cccs1.Cl`
CHEMBL142799	P19643	8.46	292.3 Da LogP 3.86 TPSA 39.4	✓ Ro5	✓ Clean	`O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCC2`
CHEMBL146222	P19643	8.46	306.4 Da LogP 4.25 TPSA 39.4	✓ Ro5	✓ Clean	`O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCCC2`
CHEMBL1760717	P19643	8.46	322.4 Da LogP 5.43 TPSA 24.4	1 viol.	✓ Clean	`c1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1`
CHEMBL111310	P19643	8.44	310.3 Da LogP 4.00 TPSA 48.7	✓ Ro5	✓ Clean	`COc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1`
CHEMBL1200904	P19643	8.44	223.7 Da LogP 2.60 TPSA 3.2	✓ Ro5	✓ Clean	`C#CCN(C)[C@H](C)Cc1ccccc1.Cl`
CHEMBL1645547	P21397	8.44	308.3 Da LogP 4.75 TPSA 37.9	✓ Ro5	✓ Clean	`Cc1nccc2c1[nH]c1cc(OCCCC(F)(F)F)ccc12`
CHEMBL145792	P19643	8.43	305.3 Da LogP 3.86 TPSA 63.2	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3ccc(C#N)cc3)cc2oc1=O`
CHEMBL17079	P19643	8.43	337.4 Da LogP 4.37 TPSA 64.0	✓ Ro5	✓ Clean	`N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S`
CHEMBL3319272	P19643	8.43	290.2 Da LogP 4.62 TPSA 41.0	✓ Ro5	✓ Clean	`Clc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl`
CHEMBL3415798	P21397	8.43	239.7 Da LogP 2.83 TPSA 3.2	✓ Ro5	✓ Clean	`C#CCN(C)CC(=C)c1ccc(F)cc1.Cl`
CHEMBL1760716	P19643	8.42	336.4 Da LogP 5.74 TPSA 24.4	1 viol.	✓ Clean	`Cc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1`
CHEMBL488073	P21397	8.42	286.3 Da LogP 2.95 TPSA 56.5	✓ Ro5	✓ Clean	`CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3`
CHEMBL1645545	P21397	8.41	254.3 Da LogP 4.06 TPSA 37.9	✓ Ro5	✓ Clean	`Cc1nccc2c1[nH]c1cc(OCC(C)C)ccc12`
CHEMBL3415793	P21397	8.41	309.7 Da LogP 2.07 TPSA 77.8	✓ Ro5	✓ Clean	`C#CCN(C)CC(=C)c1ccc(Cl)cc1.O=C(O)C(=O)O`

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
ZINC100014157	1.000	214.3 Da LogP 2.54 TPSA 37.4	✓ Ro5	Alert	`COc1ccc2c3c([nH]c2c1)C(C)=NCC3`
ZINC1102	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@H](/C=C/c2ccccc2)C1`
ZINC111276261	1.000	305.2 Da LogP 4.73 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ccc2c1`
ZINC13704159	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@@H](/C=C\c2ccccc2)C1`
ZINC144798033	1.000	320.2 Da LogP 4.13 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21`
ZINC1482099	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H…`
ZINC14953674	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@H](/C=C\c2ccccc2)C1`
ZINC155602	1.000	255.3 Da LogP 0.00 TPSA 80.8	✓ Ro5	✓ Clean	`COC(=O)CN1C(=O)c2ccccc2S1(=O)=O`
ZINC1703459	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1`
ZINC18847046	1.000	212.3 Da LogP 3.03 TPSA 37.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)[nH]c1c(C)nccc12`
ZINC1903860585	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@H](C=Cc2ccccc2)C1`
ZINC1903860586	1.000	230.3 Da LogP 2.55 TPSA 35.5	✓ Ro5	✓ Clean	`COC1=CC(=O)O[C@@H](C=Cc2ccccc2)C1`
ZINC2006536	1.000	226.2 Da LogP -0.31 TPSA 95.5	✓ Ro5	✓ Clean	`C=CCC1(C[C@H](C)O)C(=O)NC(=O)NC1=O`
ZINC22200090	1.000	272.2 Da LogP 3.33 TPSA 12.5	✓ Ro5	✓ Clean	`C#CCN(C)CCCOc1ccc(Cl)cc1Cl`
ZINC2265241348	1.000	323.4 Da LogP 3.59 TPSA 38.8	✓ Ro5	Alert	`COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(N(C)C)cc1)C2`
ZINC2380670	1.000	323.4 Da LogP 3.59 TPSA 38.8	✓ Ro5	Alert	`COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(N(C)C)cc1)C2`
ZINC254556963	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@…`
ZINC254556964	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H…`
ZINC254556965	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@…`
ZINC3130911	1.000	218.3 Da LogP 4.75 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCP(C)(C)=O`
ZINC347886	1.000	226.3 Da LogP 2.93 TPSA 17.0	✓ Ro5	Alert	`Cc1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1`
ZINC3809416	1.000	330.8 Da LogP 1.79 TPSA 61.8	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O`
ZINC3875355	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]…`
ZINC3896825	1.000	265.3 Da LogP 2.42 TPSA 63.2	✓ Ro5	Alert	`CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O`
ZINC4214225	1.000	226.2 Da LogP -0.31 TPSA 95.5	✓ Ro5	✓ Clean	`C=CCC1(C[C@@H](C)O)C(=O)NC(=O)NC1=O`
ZINC454677	1.000	298.3 Da LogP 4.13 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(C)c2ccc(OCc3ccc(F)cc3)cc2oc1=O`
ZINC459274	1.000	300.7 Da LogP 4.33 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12`
ZINC4918	1.000	260.3 Da LogP 3.19 TPSA 43.4	✓ Ro5	✓ Clean	`CCc1cccc2c1S(=O)(=O)c1ccccc1O2`
ZINC63338591	1.000	284.4 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CCCC[C@H]4[C@@H…`
ZINC641	1.000	226.3 Da LogP 2.93 TPSA 17.0	✓ Ro5	Alert	`Cc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1`
ZINC83523	1.000	286.3 Da LogP 2.95 TPSA 56.5	✓ Ro5	✓ Clean	`CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3`
ZINC465772	0.976	300.4 Da LogP 3.34 TPSA 56.5	✓ Ro5	✓ Clean	`CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3`
ZINC4387711	0.952	272.3 Da LogP 2.56 TPSA 56.5	✓ Ro5	✓ Clean	`CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3`
ZINC14970149	0.920	329.8 Da LogP 3.74 TPSA 51.5	✓ Ro5	✓ Clean	`CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12`
ZINC240881	0.881	240.3 Da LogP 3.32 TPSA 17.0	✓ Ro5	Alert	`Cc1ccc2c(c1)c1c3n2CCCN[C@H]3CCC1`
ZINC240885	0.881	240.3 Da LogP 3.32 TPSA 17.0	✓ Ro5	Alert	`Cc1ccc2c(c1)c1c3n2CCCN[C@@H]3CCC1`
ZINC156212	0.867	237.3 Da LogP 2.86 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc2c1-c1ccccc1C2=O`
ZINC1694589	0.867	237.3 Da LogP 2.86 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc2c1C(=O)c1ccccc1-2`
ZINC32930044	0.850	305.2 Da LogP 4.73 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2cc[nH]c2c1`
ZINC2958984	0.837	233.3 Da LogP 1.95 TPSA 47.6	✓ Ro5	✓ Clean	`CCCNC(=O)/C=C/c1ccc2c(c1)OCO2`
ZINC144968880	0.826	303.7 Da LogP 3.62 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1ncc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc21`
ZINC116722	0.822	288.3 Da LogP 2.44 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1c(OCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3`
ZINC304590	0.818	318.7 Da LogP 4.47 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1c(Cl)c(=O)oc2cc(OCc3ccc(F)cc3)ccc12`
ZINC144097897	0.809	303.3 Da LogP 2.97 TPSA 58.6	✓ Ro5	✓ Clean	`C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(=O)O`
ZINC144099406	0.809	303.3 Da LogP 2.97 TPSA 58.6	✓ Ro5	✓ Clean	`C[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(=O)O`
ZINC14762969	0.808	368.4 Da LogP 4.09 TPSA 100.1	✓ Ro5	✓ Clean	`COc1ccc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)c(O)c1`
ZINC453687	0.805	294.3 Da LogP 4.30 TPSA 39.4	✓ Ro5	✓ Clean	`Cc1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)cc1`
ZINC2433601	0.804	284.4 Da LogP 3.94 TPSA 39.4	✓ Ro5	✓ Clean	`C=C(C)COc1ccc2c3c(c(=O)oc2c1C)CCCC3`
ZINC42765	0.804	287.3 Da LogP 1.84 TPSA 82.5	✓ Ro5	✓ Clean	`Cc1c(OCC(N)=O)ccc2c3c(c(=O)oc12)CCCC3`
ZINC3861457	0.800	256.4 Da LogP 3.38 TPSA 42.2	✓ Ro5	✓ Clean	`CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1`

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.