Protein profile

KP13_05022

Dihydrofolate reductase folM

Genome: KpKP13

Gene: AHE44803.1 folM Structure source: AlphaFold + ColabFold UniProt A0A0H3GMP8

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Amino acids 240

Annotations 5

Features 13

PDB binders 93

Druggability 0.283

Overview

Basic information about this protein and its source genome.

Accession: KP13_05022
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44803.1 folM
Status: annotated
Amino acids: 240
Structure source: AlphaFold + ColabFold

1.5.1.3 1.5.1.50

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. GO:0004146 Catalysis of the reaction: 5,6,7,8-tetrahydrofolate + NADP+ = 7,8-dihydrofolate + NADPH + H+. GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.751
Human E-value: 5.7e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.68

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 0.283

Structure A0A0H3GMP8

Pocket Pocket 6

P2Rank 0.619

Structure A0A0H3GMP8

Pocket Pocket 1

ColabFold model

FPocket 0.51 · Pocket 1

P2Rank 0.646 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 73 / 4744 genomes with a hit

Normalized 0.015

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 3 GO

Enzyme Commission (EC)

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.
GO:0004146 Catalysis of the reaction: 5,6,7,8-tetrahydrofolate + NADP+ = 7,8-dihydrofolate + NADPH + H+.
GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
8	238	Gene3D	G3DSA:3.40.50.720	-
172	189	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
172	189	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
152	171	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
152	171	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
8	25	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
8	25	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
139	167	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
139	167	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
3	239	PANTHER	PTHR43639	OXIDOREDUCTASE, SHORT-CHAIN DEHYDROGENASE/REDUCTASE FAMILY (AFU_ORTHOLOGUE AFUA_5G02870)
7	237	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
7	237	InterPro	IPR036291	NAD(P)-binding domain superfamily
13	236	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase

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_A0A0H3GMP8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05022	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
6				0.283

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	6.35	0.319
2	4.76	0.21
3	2.77	0.084
4	1.37	0.016

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				0.51
5				0.331
16				0.265

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	6.32	0.317
2	4.78	0.212
3	3.25	0.113

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.

178 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
1CY	6HNC	O76290	251.7 Da LogP 1.53 TPSA 80.0	✓ Ro5	✓ Clean	`CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C`
34X	4BO8	O54438	311.3 Da LogP 3.05 TPSA 85.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F`
36E	4BNT	O54438	186.1 Da LogP 2.58 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)C(F)(F)F`
36G	4BO4	O54438	282.3 Da LogP 3.68 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N2CCCc3c2cccc3`
36I	4BNY	O54438	297.4 Da LogP 3.19 TPSA 38.2	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4`
36K	4BO2	O54438	310.4 Da LogP 3.71 TPSA 68.2	✓ Ro5	✓ Clean	`CCn1c2ccccc2nc1NC(=O)Nc3ccccc3OC`
36P	4BO6	O54438	312.4 Da LogP 4.07 TPSA 33.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4`
3KH	4WCD	O76290	218.2 Da LogP 1.06 TPSA 93.4	✓ Ro5	✓ Clean	`c1cc2c(cc1c3nnc(s3)N)[nH]nn2`
3KN	4WCF	O76290	193.2 Da LogP 0.76 TPSA 90.7	✓ Ro5	✓ Clean	`c1cncc(c1N)c2nnc(s2)N`
3X3	4BO9	O54438	318.3 Da LogP 3.50 TPSA 66.0	✓ Ro5	✓ Clean	`c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4`
4NR	4CM4	O76290	243.2 Da LogP 1.88 TPSA 93.6	✓ Ro5	✓ Clean	`c1cc(ccc1c2cnc-3[nH]c(nc(c23)N)N)F`
6F4	5IZC	O76290	212.3 Da LogP 1.79 TPSA 63.8	✓ Ro5	✓ Clean	`c1cc(sc1)CNc2nnc(s2)N`
6JM	5JCJ	O76290	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`c1cc(c(cc1C2=C(C(=O)c3cc(ccc3O2)O)O)O)O`
6JO	5JDI	O76290	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)C2=C(C(=O)c3cc(ccc3O2)O)O`
6JP	5JDC	O76290	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O`
6KT	6GD4	O76290	193.2 Da LogP 0.98 TPSA 82.0	✓ Ro5	✓ Clean	`c1cc2c(cc1C(=O)N)sc(n2)N`
6QT	5K6A	O76290	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)[C@H]2CC(=O)c3cc(ccc3O2)O`
8M5	4BNZ	O54438	250.3 Da LogP 3.43 TPSA 34.0	✓ Ro5	✓ Clean	`Cn1cc(c2c1cccc2)C(=O)Nc3ccccc3`
9KQ	4BNU	O54438	273.3 Da LogP 2.88 TPSA 56.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4`
AOB	4CM6	O76290	277.3 Da LogP 1.88 TPSA 111.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC3=O)N)C#N`
AX1	3JQ9	Q581W1	295.3 Da LogP 1.10 TPSA 129.8	✓ Ro5	✓ Clean	`c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2`
AX2	3JQF	Q581W1	126.1 Da LogP -1.38 TPSA 116.7	✓ Ro5	✓ Clean	`c1(nc(nc(n1)N)N)N`
AX3	2X9N	O76290	166.2 Da LogP -0.39 TPSA 102.7	✓ Ro5	✓ Clean	`C1CC1Nc2nc(nc(n2)N)N`
AX4	3BMO	O76290	232.3 Da LogP 2.10 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1ccc(cc1)Sc2cc(nc(n2)N)N`
AX5	3BMQ	O76290	232.3 Da LogP 1.93 TPSA 77.8	✓ Ro5	✓ Clean	`c1ccc(cc1)CSc2cc(nc(n2)N)N`
AX6	3JQG	Q581W1	262.3 Da LogP 1.94 TPSA 87.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)CSc2cc(nc(n2)N)N`
AX7	3GN1	O76290	133.2 Da LogP 1.15 TPSA 54.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)N`
CC6	5JCX	O76290	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`c1ccc(c(c1)C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O`
D1D	3JQF	Q581W1	152.2 Da LogP 0.10 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](CSS1)O)O`
D64	2VZ0	O76290	250.3 Da LogP 2.77 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2ccc3c(c2)c(nc(n3)N)N`
DHF	1MXH	Q8I814	443.4 Da LogP 0.01 TPSA 211.9	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=…`
DTD	2X9N	O76290	152.2 Da LogP 0.10 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](CSS1)O)O`
DTT	2YHI	Q581W1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
DTU	2YHI	Q581W1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@H](CS)O)O)S`
DTV	2YHI	Q581W1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@@H](CS)O)O)S`
DX1	3JQ6	Q581W1	246.3 Da LogP 1.83 TPSA 103.6	✓ Ro5	✓ Clean	`CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)C`
DX2	3JQ7	Q581W1	253.3 Da LogP 0.83 TPSA 129.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N`
DX3	3JQ8	Q581W1	206.3 Da LogP 0.94 TPSA 102.2	✓ Ro5	✓ Clean	`CC1=Nc2c(nc(nc2NC1(C)C)N)N`
DX4	3JQA	Q581W1	167.2 Da LogP 0.60 TPSA 83.4	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=S)NC(=N2)N`
DX6	3JQB	Q581W1	254.3 Da LogP 1.62 TPSA 87.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N`
DX7	3JQD	Q581W1	251.2 Da LogP 1.37 TPSA 111.3	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N`
DX8	3JQE	Q581W1	281.3 Da LogP 1.38 TPSA 120.6	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N`
EUB	6GCK	O76290	281.3 Da LogP 3.33 TPSA 71.9	✓ Ro5	✓ Clean	`c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N`
EUE	6GCL	O76290	228.3 Da LogP 1.28 TPSA 73.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2c(c1)sc(n2)N`
EUH	6GCQ	O76290	250.3 Da LogP 3.49 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2c(cc1SC(F)(F)F)sc(n2)N`
EUK	6GCP	O76290	341.3 Da LogP 5.48 TPSA 38.9	1 viol.	✓ Clean	`c1cc(c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl`
EV8	6GD0	O76290	452.5 Da LogP 2.83 TPSA 114.6	✓ Ro5	✓ Clean	`COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CNC(=O)c3ccc4c(…`
EVW	6GDP	O76290	359.5 Da LogP 4.40 TPSA 68.0	✓ Ro5	✓ Clean	`c1ccc(cc1)C(c2ccccc2)NC(=O)c3ccc4c(c3)sc(n4)N`
EVZ	6GDO	O76290	441.6 Da LogP 4.20 TPSA 85.5	✓ Ro5	✓ Clean	`COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CSc3ccc4c(c3)sc…`
EWK	6GEX	O76290	405.5 Da LogP 5.10 TPSA 68.0	1 viol.	✓ Clean	`c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N`
EWT	6GEY	O76290	352.2 Da LogP 4.12 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc(c(cc1CNC(=O)c2ccc3c(c2)sc(n3)N)Cl)Cl`
FDB	4CLR	O76290	164.2 Da LogP 0.14 TPSA 87.6	✓ Ro5	✓ Clean	`Cc1c[nH]c2c1C(=O)NC(=N2)N`
FOL	3BMC	O76290	441.4 Da LogP -0.04 TPSA 213.3	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c…`
FQW	4CMK	O76290	330.4 Da LogP 3.29 TPSA 87.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CCc2c3c([nH]c2c4ccccc4)N=C(NC3=O)N`
FXE	4BO0	O54438	326.4 Da LogP 3.23 TPSA 77.4	✓ Ro5	✓ Clean	`Cn1c2cccc(c2c(n1)NC(=O)Nc3ccccc3OC)OC`
GFE	6HNR	O76290	286.2 Da LogP 2.18 TPSA 80.0	✓ Ro5	✓ Clean	`CC1(N=C(N=C(N1c2ccc(c(c2)Cl)Cl)N)N)C`
GJQ	6HOW	O76290	379.2 Da LogP 3.05 TPSA 123.1	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H]2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)…`
H0V	4CM7	O76290	253.3 Da LogP 1.91 TPSA 93.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CCc2c[nH]c3c2c(nc(n3)N)N`
IQW	4CM1	O76290	239.3 Da LogP 2.10 TPSA 93.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N`
IZ9	4CM8	O76290	290.3 Da LogP 2.47 TPSA 117.4	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)N)C#N`
J2T	4BO7	O54438	252.3 Da LogP 1.75 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc2c(cc1Nc3ccc4nnnn4n3)CCC2`
JR2	4CLE	O76290	203.2 Da LogP 1.14 TPSA 70.8	✓ Ro5	✓ Clean	`c1c[nH]c2c1c(nc(n2)N)N3CCCC3`
JU2	3JQC	Q581W1	254.0 Da LogP 0.47 TPSA 111.3	✓ Ro5	✓ Clean	`C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N`
JUO	4CLD	O76290	260.3 Da LogP 0.96 TPSA 94.6	✓ Ro5	✓ Clean	`c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N`
KP2	4CM3	O76290	225.3 Da LogP 1.79 TPSA 93.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N`
KTZ	4CME	O76290	329.4 Da LogP 3.94 TPSA 70.8	✓ Ro5	✓ Clean	`CN(C)c1c2c(c([nH]c2nc(n1)N)c3ccccc3)c4ccccc4`
LYA	2X9G	O76290	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…`
M2N	4CMA	O76290	301.4 Da LogP 3.46 TPSA 93.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccccc4)N)N`
M4V	4CMI	O76290	381.2 Da LogP 3.93 TPSA 87.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(NC3=O)N`
MCV	3MCV	O76290	330.4 Da LogP 2.66 TPSA 96.3	✓ Ro5	✓ Clean	`COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC`
MTX	1MXF	Q8I814	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…`
N0Z	6TBX	O76290	215.2 Da LogP 0.98 TPSA 113.8	✓ Ro5	✓ Clean	`c1cc2c(cc1O)c3c(nc(nc3[nH]2)N)N`
NKH	4BO1	O54438	342.8 Da LogP 4.16 TPSA 60.5	✓ Ro5	✓ Clean	`COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3`
NWJ	4CM5	O76290	332.4 Da LogP 2.49 TPSA 111.7	✓ Ro5	✓ Clean	`c1cc(cc(c1)c2c(c3c([nH]2)nc(nc3N4CCCC4)N)C#N)C=O`
O74	4BNX	O54438	347.8 Da LogP 4.53 TPSA 53.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc4ccccc4…`
OZJ	4CL8	O76290	278.3 Da LogP 1.47 TPSA 134.5	✓ Ro5	✓ Clean	`c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O`
Q0K	4CLX	O76290	240.3 Da LogP 1.81 TPSA 87.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2c[nH]c3c2C(=O)NC(=N3)N`
Q7U	4BNV	O54438	300.7 Da LogP 3.87 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl`
THJ	3GED	A3DFK9	112.1 Da LogP -1.01 TPSA 57.2	✓ Ro5	✓ Clean	`[O-]S(=O)(=O)[S-]`
TMQ	2X9V	O76290	370.4 Da LogP 2.16 TPSA 118.8	✓ Ro5	Alert	`Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)…`
U98	4BO3	O54438	317.3 Da LogP 2.49 TPSA 85.1	✓ Ro5	✓ Clean	`c1cc(cc(c1)Nc2c(cccn2)S(=O)(=O)N)C(F)(F)F`
UEN	4CMB	O76290	325.4 Da LogP 4.09 TPSA 79.6	✓ Ro5	✓ Clean	`c1cc(ccc1c2c[nH]c3c2c(nc(n3)N)NC4CCCCC4)F`
UHX	4CMG	O76290	349.4 Da LogP 3.60 TPSA 102.8	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)F)N)N`
UIH	4CMJ	O76290	380.2 Da LogP 4.22 TPSA 93.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N`
VGD	2WD7	O76290	167.6 Da LogP 1.80 TPSA 54.7	✓ Ro5	✓ Clean	`c1cc2c(cc1Cl)[nH]c(n2)N`
VGF	2WD8	O76290	368.3 Da LogP 5.64 TPSA 43.8	1 viol.	✓ Clean	`c1ccc(cc1)c2cccc3c2n(c(n3)N)Cc4ccc(c(c4)Cl)Cl`
VS8	4CMC	O76290	383.5 Da LogP 5.62 TPSA 79.6	1 viol.	✓ Clean	`c1ccc(cc1)c2c3c([nH]c2c4ccccc4)nc(nc3NC5CCCCC5)N`
W16	2YHI	Q581W1	163.6 Da LogP 0.90 TPSA 51.8	✓ Ro5	✓ Clean	`C(CCl)c1nnc(s1)N`
W8G	4CLH	O76290	235.3 Da LogP 1.09 TPSA 70.8	✓ Ro5	✓ Clean	`c1c[nH]c2c1c(nc(n2)N)N3CCSCC3`
WHF	2YHU	O76290	239.3 Da LogP 2.00 TPSA 68.9	✓ Ro5	✓ Clean	`c1cc(sc1)C(=O)CCc2nnc(s2)N`
WI4	4BO5	O54438	271.7 Da LogP 3.06 TPSA 55.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl`
XP0	4CLO	O76290	303.4 Da LogP 2.54 TPSA 70.8	✓ Ro5	✓ Clean	`c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4`
YGL	4CM9	O76290	302.3 Da LogP 3.17 TPSA 87.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c3c([nH]c2c4ccccc4)N=C(NC3=O)N`

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
CHEMBL5184936	Q581W1	10.00	526.6 Da LogP 2.82 TPSA 153.4	1 viol.	✓ Clean	`COC(=O)C1CCN(C(=O)c2ccc(N(Cc3ccccc3)Cc3cnc4nc(N…`
CHEMBL5201183	Q581W1	10.00	399.5 Da LogP 2.84 TPSA 123.9	✓ Ro5	✓ Clean	`CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)c…`
CHEMBL5204239	Q581W1	10.00	414.5 Da LogP 2.17 TPSA 144.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccccc4)cc3)cnc2n1`
CHEMBL5175012	Q581W1	9.00	371.4 Da LogP 2.43 TPSA 132.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(CNc3ccc(C(=O)c4ccccc4)cc3)cnc2n1`
CHEMBL5182125	Q581W1	9.00	454.5 Da LogP 1.30 TPSA 163.1	1 viol.	✓ Clean	`COC(=O)C1CCN(C(=O)c2ccc(SCc3cnc4nc(N)nc(N)c4n3)…`
CHEMBL5199171	Q581W1	9.00	478.6 Da LogP 2.03 TPSA 153.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)c2ccc(N(CC)Cc3cnc4nc(N)nc(N)…`
CHEMBL5200612	Q581W1	8.40	479.5 Da LogP -0.01 TPSA 190.5	✓ Ro5	Alert	`NC(=O)C1CCCN1C(=O)Cc1ccc(N(CCCO)Cc2cnc3nc(N)nc(…`
CHEMBL26006	Q581W1	8.00	317.4 Da LogP 2.35 TPSA 115.6	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1`
CHEMBL5175397	Q581W1	8.00	363.3 Da LogP 1.53 TPSA 132.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cnc2n1`
CHEMBL5188304	Q581W1	8.00	493.6 Da LogP 0.24 TPSA 190.5	✓ Ro5	Alert	`NC(=O)C1CCN(C(=O)Cc2ccc(N(CCCO)Cc3cnc4nc(N)nc(N…`
CHEMBL5197107	Q581W1	8.00	392.5 Da LogP 1.85 TPSA 127.1	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCCCC2)cc1`
CHEMBL5198855	Q581W1	8.00	295.3 Da LogP 0.51 TPSA 132.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(C(=O)NCc3ccccc3)cnc2n1`
CHEMBL5205559	Q581W1	7.52	478.6 Da LogP 2.03 TPSA 153.4	✓ Ro5	✓ Clean	`CCCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)…`
KMK	Q581W1	7.52	494.6 Da LogP 1.00 TPSA 173.7	1 viol.	✓ Clean	`COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c…`
CHEMBL5193564	Q581W1	7.40	474.5 Da LogP 1.25 TPSA 153.4	✓ Ro5	✓ Clean	`C#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(…`
CHEMBL5206994	Q581W1	7.40	464.5 Da LogP 1.64 TPSA 153.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c…`
CHEMBL520832	Q581W1	7.33	350.2 Da LogP 4.76 TPSA 53.1	✓ Ro5	✓ Clean	`CCCOc1cccc2nc(N)n(Cc3ccc(Cl)c(Cl)c3)c12`
CHEMBL426	Q581W1	7.30	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O…`
FE1	Q581W1	7.30	450.5 Da LogP 1.25 TPSA 153.4	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC…`
KM5	Q581W1	7.05	464.5 Da LogP 1.64 TPSA 153.4	✓ Ro5	✓ Clean	`CCN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CC…`
DVP	Q581W1	6.96	436.5 Da LogP 1.22 TPSA 162.2	✓ Ro5	✓ Clean	`COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(…`
CHEMBL5208403	Q581W1	6.89	444.5 Da LogP 1.81 TPSA 154.0	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc…`
CHEMBL5183748	Q581W1	6.85	450.5 Da LogP 1.15 TPSA 162.2	✓ Ro5	✓ Clean	`COC(=O)C1CCN(C(=O)Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3…`
CHEMBL5170968	Q581W1	6.82	436.5 Da LogP 1.22 TPSA 162.2	✓ Ro5	✓ Clean	`COC(=O)C1CCN(C(=O)c2cccc(NCc3cnc4nc(N)nc(N)c4n3…`
CHEMBL5184646	Q581W1	6.82	417.5 Da LogP 3.02 TPSA 125.3	✓ Ro5	✓ Clean	`COc1ccc(Oc2ccc(CN(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)c…`
CHEMBL5201599	Q581W1	6.72	373.4 Da LogP 2.67 TPSA 124.9	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(CNCc3ccc(Oc4ccccc4)cc3)cnc2n1`
CHEMBL2178602	Q581W1	6.70	480.5 Da LogP 0.61 TPSA 173.7	1 viol.	✓ Clean	`COC(=O)C1CCN(C(=O)c2ccc(N(CCO)Cc3cnc4nc(N)nc(N)…`
CHEMBL5173732	Q581W1	6.66	474.5 Da LogP 1.82 TPSA 163.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc…`
CHEMBL5193762	Q581W1	6.62	493.6 Da LogP 4.59 TPSA 125.3	✓ Ro5	✓ Clean	`COc1ccc(Oc2ccc(CN(Cc3ccccc3)Cc3cnc4nc(N)nc(N)c4…`
CHEMBL5180685	Q581W1	6.46	463.5 Da LogP 2.69 TPSA 152.5	1 viol.	✓ Clean	`COc1cc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc(OC…`
AX8	Q581W1	6.40	292.2 Da LogP 3.97 TPSA 43.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(n2Cc3ccc(c(c3)Cl)Cl)N`
CHEMBL484827	Q581W1	6.29	326.6 Da LogP 4.63 TPSA 43.8	✓ Ro5	✓ Clean	`Nc1nc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1`
CHEMBL5205037	Q581W1	6.28	403.4 Da LogP 2.67 TPSA 134.1	✓ Ro5	✓ Clean	`COc1ccc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1`
CHEMBL2178600	Q581W1	6.26	437.5 Da LogP 0.62 TPSA 175.1	1 viol.	✓ Clean	`COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)…`
CHEMBL2178599	Q581W1	6.09	421.5 Da LogP 0.53 TPSA 179.0	✓ Ro5	✓ Clean	`NC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)c…`

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
ZINC120286	1.000	253.3 Da LogP 0.83 TPSA 129.6	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1`
ZINC1233	1.000	251.7 Da LogP 1.53 TPSA 80.0	✓ Ro5	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1`
ZINC129448	1.000	228.3 Da LogP 1.28 TPSA 73.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(N)sc2c1`
ZINC13152723	1.000	310.4 Da LogP 3.71 TPSA 68.2	✓ Ro5	✓ Clean	`CCn1c(NC(=O)Nc2ccccc2OC)nc2ccccc21`
ZINC1399281	1.000	297.4 Da LogP 3.19 TPSA 38.2	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1`
ZINC1529323	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC2567167	1.000	250.3 Da LogP 3.49 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1nc2ccc(SC(F)(F)F)cc2s1`
ZINC27923853	1.000	300.7 Da LogP 3.87 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c(NC(=O)Nc2ccccc2Cl)nc2ccccc21`
ZINC318945	1.000	282.3 Da LogP 3.68 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCCc2ccccc21`
ZINC39091	1.000	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O`
ZINC39092	1.000	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O`
ZINC40831	1.000	246.3 Da LogP 1.83 TPSA 103.6	✓ Ro5	✓ Clean	`CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C`
ZINC461252	1.000	292.2 Da LogP 3.97 TPSA 43.8	✓ Ro5	✓ Clean	`Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1`
ZINC481463	1.000	317.3 Da LogP 2.49 TPSA 85.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1`
ZINC6095498	1.000	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12`
ZINC6920406	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC7913991	1.000	250.3 Da LogP 3.43 TPSA 34.0	✓ Ro5	✓ Clean	`Cn1cc(C(=O)Nc2ccccc2)c2ccccc21`
ZINC8231765	1.000	342.8 Da LogP 4.16 TPSA 60.5	✓ Ro5	✓ Clean	`COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl`
ZINC8429509	1.000	312.4 Da LogP 4.07 TPSA 33.2	✓ Ro5	✓ Clean	`O=C(c1csc(-c2ccsc2)n1)N1CCc2ccccc21`
ZINC8662	1.000	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12`
ZINC8723457	1.000	252.3 Da LogP 1.75 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc2c(cc1Nc1ccc3nnnn3n1)CCC2`
ZINC8726387	1.000	273.3 Da LogP 2.88 TPSA 56.5	✓ Ro5	✓ Clean	`c1ccc(-c2nc(-n3cnnc3)c3ccccc3n2)cc1`
ZINC89647	1.000	271.7 Da LogP 3.06 TPSA 55.6	✓ Ro5	✓ Clean	`Clc1ccccc1Nc1ncnc(-n2cccc2)n1`
ZINC9338279	1.000	311.3 Da LogP 3.05 TPSA 85.0	✓ Ro5	✓ Clean	`Nc1nc(-c2ccccc2)cn1NC(=O)Nc1ccccc1F`
ZINC200238277	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc…`
ZINC200238310	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3n…`
ZINC1558333	0.885	453.5 Da LogP -0.33 TPSA 216.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC26477688	0.871	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N…`
ZINC28965093	0.869	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1712532	0.862	314.4 Da LogP 2.92 TPSA 103.6	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1`
ZINC31425167	0.857	486.9 Da LogP 0.99 TPSA 190.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC451821	0.857	268.3 Da LogP 3.29 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCc2ccccc21`
ZINC8214609	0.855	455.4 Da LogP 0.39 TPSA 204.7	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1559232	0.848	316.3 Da LogP 2.82 TPSA 85.2	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O`
ZINC2030715	0.848	316.3 Da LogP 2.82 TPSA 85.2	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O`
ZINC12534489	0.833	307.4 Da LogP 3.39 TPSA 63.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1`
ZINC27923895	0.833	335.2 Da LogP 4.52 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c(NC(=O)Nc2cccc(Cl)c2Cl)nc2ccccc21`
ZINC7917230	0.833	264.3 Da LogP 3.74 TPSA 34.0	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1`
ZINC4098322	0.826	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O`
ZINC899370	0.826	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O`
ZINC13604299	0.825	439.5 Da LogP 0.14 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC13284373	0.813	453.5 Da LogP 0.53 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1559380	0.813	311.3 Da LogP 0.89 TPSA 152.9	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(CNc3ccc(C(=O)O)cc3)cnc2n1`
ZINC8627939	0.813	453.5 Da LogP 0.53 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCC…`
ZINC32497089	0.811	278.3 Da LogP 2.79 TPSA 51.1	✓ Ro5	✓ Clean	`Cn1cc(C(=O)Nc2ccccc2)c(=O)c2ccccc21`
ZINC57917	0.811	240.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccccc2)Oc2ccc(O)cc21`
ZINC57918	0.811	240.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccccc2)Oc2ccc(O)cc21`
ZINC4348890	0.809	300.3 Da LogP 3.12 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CC(=O)c3c(O)cc(C)cc3O2)cc1O`
ZINC4348895	0.809	300.3 Da LogP 3.12 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CC(=O)c3c(O)cc(C)cc3O2)cc1O`
ZINC95453238	0.800	360.8 Da LogP 4.30 TPSA 60.5	✓ Ro5	✓ Clean	`COc1cc(NC(=O)c2cc(F)cc3cccnc23)c(OC)cc1Cl`

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.