FAIRMol

NMT-TY0565

ID 467

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (13)
2D structure

SMILES: Nc1ccc(S(=O)(=O)Nc2c(N)nc[nH]c2=O)cc1

Formula: C10H11N5O3S | MW: 281.297

LogP: -0.26490000000000014 | TPSA: 143.95999999999998

HBA/HBD: 6/4 | RotB: 3

InChIKey: XOMCARAPGMHQCL-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Sulfonamide

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.527530-
DOCK_BASE_INTER_RANK-1.239980-
DOCK_BASE_INTER_RANK-1.157020-
DOCK_BASE_INTER_RANK-1.287830-
DOCK_BASE_INTER_RANK-1.281080-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.693528-
DOCK_FINAL_RANK1.667266-
DOCK_FINAL_RANK3.466093-
DOCK_FINAL_RANK3.044306-
DOCK_FINAL_RANK2.999849-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2441-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1821-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.649356-
DOCK_MAX_CLASH_OVERLAP0.665942-
DOCK_MAX_CLASH_OVERLAP0.665881-
DOCK_MAX_CLASH_OVERLAP0.668164-
DOCK_MAX_CLASH_OVERLAP0.665258-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.195824-
DOCK_PRE_RANK1.072295-
DOCK_PRE_RANK3.124815-
DOCK_PRE_RANK2.357459-
DOCK_PRE_RANK1.895456-
DOCK_PRIMARY_POSE_ID5531-
DOCK_PRIMARY_POSE_ID9359-
DOCK_PRIMARY_POSE_ID29249-
DOCK_PRIMARY_POSE_ID33684-
DOCK_PRIMARY_POSE_ID37618-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE182;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:GLY161;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA244;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCORE-26.560500-
DOCK_SCORE-23.145600-
DOCK_SCORE-21.045400-
DOCK_SCORE-23.022700-
DOCK_SCORE-23.212200-
DOCK_SCORE_INTER-29.023100-
DOCK_SCORE_INTER-23.559600-
DOCK_SCORE_INTER-21.983300-
DOCK_SCORE_INTER-24.468800-
DOCK_SCORE_INTER-24.340600-
DOCK_SCORE_INTER_KCAL-6.932051-
DOCK_SCORE_INTER_KCAL-5.627116-
DOCK_SCORE_INTER_KCAL-5.250623-
DOCK_SCORE_INTER_KCAL-5.844275-
DOCK_SCORE_INTER_KCAL-5.813655-
DOCK_SCORE_INTER_NORM-1.527530-
DOCK_SCORE_INTER_NORM-1.239980-
DOCK_SCORE_INTER_NORM-1.157020-
DOCK_SCORE_INTER_NORM-1.287830-
DOCK_SCORE_INTER_NORM-1.281080-
DOCK_SCORE_INTRA2.462550-
DOCK_SCORE_INTRA0.413972-
DOCK_SCORE_INTRA0.937904-
DOCK_SCORE_INTRA1.446040-
DOCK_SCORE_INTRA0.625266-
DOCK_SCORE_INTRA_KCAL0.588170-
DOCK_SCORE_INTRA_KCAL0.098876-
DOCK_SCORE_INTRA_KCAL0.224015-
DOCK_SCORE_INTRA_KCAL0.345381-
DOCK_SCORE_INTRA_KCAL0.149342-
DOCK_SCORE_INTRA_NORM0.129608-
DOCK_SCORE_INTRA_NORM0.021788-
DOCK_SCORE_INTRA_NORM0.049363-
DOCK_SCORE_INTRA_NORM0.076107-
DOCK_SCORE_INTRA_NORM0.032909-
DOCK_SCORE_KCAL-6.343869-
DOCK_SCORE_KCAL-5.528234-
DOCK_SCORE_KCAL-5.026610-
DOCK_SCORE_KCAL-5.498880-
DOCK_SCORE_KCAL-5.544141-
DOCK_SCORE_NORM-1.397920-
DOCK_SCORE_NORM-1.218190-
DOCK_SCORE_NORM-1.107650-
DOCK_SCORE_NORM-1.211720-
DOCK_SCORE_NORM-1.221700-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.503096-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.026479-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP-0.264900-
DOCK_SOURCE_LOGP-0.022230-
DOCK_SOURCE_LOGP-0.022230-
DOCK_SOURCE_LOGP-0.264900-
DOCK_SOURCE_LOGP0.147400-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_NAMENMT-TY0565-
DOCK_SOURCE_NAMENMT-TY0565-
DOCK_SOURCE_NAMENMT-TY0565-
DOCK_SOURCE_NAMENMT-TY0565-
DOCK_SOURCE_NAMENMT-TY0565-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.220000-
DOCK_STRAIN_DELTA20.295068-
DOCK_STRAIN_DELTA21.916184-
DOCK_STRAIN_DELTA17.687958-
DOCK_STRAIN_DELTA23.447452-
DOCK_STRAIN_DELTA30.406552-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS281.058260212Da
FORMULAC10H11N5O3S-
HBA6-
HBD4-
LOGP-0.26490000000000014-
MOL_WEIGHT281.297g/mol
QED_SCORE0.5701393455486183-
ROTATABLE_BONDS3-
TPSA143.95999999999998A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T06 T06 dockmulti_91311c650f2e_T06 6
native pose available
 1.6672655543640795 -23.1456 16 0.76 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 2
native pose available
 2.6935284218398845 -26.5605 10 0.50 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 1
native pose available
 2.999848821334472 -23.2122 7 0.58 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 2
native pose available
 3.044306220626016 -23.0227 8 0.62 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 2
native pose available
 3.4660925655787094 -21.0454 6 0.40 - Best pose
T06 — T06 6 poses · report dockmulti_91311c650f2e_T06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
780 1.6672655543640795 -1.23998 -23.1456 5 17 16 0.76 0.40 0.50 0.50 - no geometry warning; 6 clashes; 2 protein contact clashes; high strain Δ 21.9 Open pose
777 1.6965708734412432 -1.23517 -21.7515 6 16 16 0.76 0.40 0.50 0.50 - no geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 19.5 Open pose
781 1.8906928894464419 -1.09197 -19.9071 5 15 15 0.71 0.40 0.50 0.50 - no geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 19.8 Open pose
776 2.304870881100076 -1.11334 -19.2047 4 18 17 0.81 0.40 0.50 0.50 - no geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 12.3 Open pose
779 2.471477842586724 -1.3133 -22.9835 5 17 16 0.76 0.40 0.50 0.50 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 21.2 Open pose
778 3.0735465059184444 -1.1351 -19.4137 4 18 17 0.81 0.40 0.50 0.50 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 23.3 Open pose
T03 — T03 2 poses · report dockmulti_91311c650f2e_T03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2213 2.6935284218398845 -1.52753 -26.5605 10 15 10 0.50 0.57 0.80 0.80 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 20.3 Open pose
2212 4.536271520260471 -1.39851 -25.3729 8 14 10 0.50 0.57 0.80 0.80 - yes excluded; geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 18.5 Open pose
T16 — T16 1 poses · report dockmulti_91311c650f2e_T16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2977 2.999848821334472 -1.28108 -23.2122 8 14 7 0.58 - - - - no geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 30.4 Open pose
T15 — T15 2 poses · report dockmulti_91311c650f2e_T15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2842 3.044306220626016 -1.28783 -23.0227 9 14 8 0.62 - - - - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 23.4 Open pose
2843 4.102774056838751 -1.06239 -19.3621 8 14 10 0.77 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 17.6 Open pose
T14 — T14 2 poses · report dockmulti_91311c650f2e_T14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1228 3.4660925655787094 -1.15702 -21.0454 9 10 6 0.40 0.17 0.40 0.40 - no geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 17.7 Open pose
1229 5.349675367715604 -1.16101 -21.6592 8 10 6 0.40 0.17 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 17.6 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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