FAIRMol

NMT-TY0433

ID 1714

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: Cc1cc(C)[nH]/c(=N/S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)n1

Formula: C20H20N4O4S | MW: 412.4710000000001

LogP: 3.064840000000001 | TPSA: 113.50999999999999

HBA/HBD: 5/2 | RotB: 5

InChIKey: YDZKIHWNKVWUTN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl Amide Ester Secondary amine Carbamate Ether

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.842725-
DOCK_BASE_INTER_RANK-0.832318-
DOCK_BASE_INTER_RANK-1.233010-
DOCK_BASE_INTER_RANK-1.190260-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.693988-
DOCK_FINAL_RANK2.647824-
DOCK_FINAL_RANK5.512690-
DOCK_FINAL_RANK5.124521-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2441-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR441-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::D:ALA2881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.639597-
DOCK_MAX_CLASH_OVERLAP0.649937-
DOCK_MAX_CLASH_OVERLAP0.676903-
DOCK_MAX_CLASH_OVERLAP0.642481-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.648013-
DOCK_PRE_RANK2.615795-
DOCK_PRE_RANK5.458739-
DOCK_PRE_RANK5.063729-
DOCK_PRIMARY_POSE_ID2332-
DOCK_PRIMARY_POSE_ID7051-
DOCK_PRIMARY_POSE_ID8365-
DOCK_PRIMARY_POSE_ID14503-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY240;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS244;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:TYR283;A:VAL230;A:VAL237;D:ALA288-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:ASP88;A:CYS70;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PHE238;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)N=c2nccc[nH]2)cc1)OCc1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)OCc1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)OCc1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)N=c2nccc[nH]2)cc1)OCc1ccccc1-
DOCK_SCORE-22.926300-
DOCK_SCORE-22.335800-
DOCK_SCORE-30.341700-
DOCK_SCORE-34.384300-
DOCK_SCORE_INTER-24.439000-
DOCK_SCORE_INTER-24.137200-
DOCK_SCORE_INTER-35.757200-
DOCK_SCORE_INTER-34.517600-
DOCK_SCORE_INTER_KCAL-5.837157-
DOCK_SCORE_INTER_KCAL-5.765074-
DOCK_SCORE_INTER_KCAL-8.540464-
DOCK_SCORE_INTER_KCAL-8.244391-
DOCK_SCORE_INTER_NORM-0.842725-
DOCK_SCORE_INTER_NORM-0.832318-
DOCK_SCORE_INTER_NORM-1.233010-
DOCK_SCORE_INTER_NORM-1.190260-
DOCK_SCORE_INTRA1.512720-
DOCK_SCORE_INTRA1.801400-
DOCK_SCORE_INTRA5.415450-
DOCK_SCORE_INTRA0.133321-
DOCK_SCORE_INTRA_KCAL0.361307-
DOCK_SCORE_INTRA_KCAL0.430257-
DOCK_SCORE_INTRA_KCAL1.293459-
DOCK_SCORE_INTRA_KCAL0.031843-
DOCK_SCORE_INTRA_NORM0.052163-
DOCK_SCORE_INTRA_NORM0.062117-
DOCK_SCORE_INTRA_NORM0.186740-
DOCK_SCORE_INTRA_NORM0.004597-
DOCK_SCORE_KCAL-5.475855-
DOCK_SCORE_KCAL-5.334816-
DOCK_SCORE_KCAL-7.246994-
DOCK_SCORE_KCAL-8.212553-
DOCK_SCORE_NORM-0.790563-
DOCK_SCORE_NORM-0.770200-
DOCK_SCORE_NORM-1.046270-
DOCK_SCORE_NORM-1.185670-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_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_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H20N4O4S-
DOCK_SOURCE_FORMULAC20H20N4O4S-
DOCK_SOURCE_FORMULAC20H20N4O4S-
DOCK_SOURCE_FORMULAC20H20N4O4S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP3.064840-
DOCK_SOURCE_LOGP3.642940-
DOCK_SOURCE_LOGP3.642940-
DOCK_SOURCE_LOGP3.064840-
DOCK_SOURCE_MW412.471000-
DOCK_SOURCE_MW412.471000-
DOCK_SOURCE_MW412.471000-
DOCK_SOURCE_MW412.471000-
DOCK_SOURCE_NAMENMT-TY0433-
DOCK_SOURCE_NAMENMT-TY0433-
DOCK_SOURCE_NAMENMT-TY0433-
DOCK_SOURCE_NAMENMT-TY0433-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA113.510000-
DOCK_SOURCE_TPSA110.280000-
DOCK_SOURCE_TPSA110.280000-
DOCK_SOURCE_TPSA113.510000-
DOCK_STRAIN_DELTA32.757092-
DOCK_STRAIN_DELTA24.865841-
DOCK_STRAIN_DELTA36.675443-
DOCK_STRAIN_DELTA39.821097-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT22-
EXACT_MASS412.1205261200001Da
FORMULAC20H20N4O4S-
HBA5-
HBD2-
LOGP3.064840000000001-
MOL_WEIGHT412.4710000000001g/mol
QED_SCORE0.6685409086990506-
ROTATABLE_BONDS5-
TPSA113.50999999999999A^2

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
T04 T04 selection_import_t04 1
native pose available
 0.6939880442206042 -22.9263 10 0.53 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.647824031651203 -22.3358 12 0.67 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.124521014732488 -34.3843 20 0.95 - Best pose
T13 T13 selection_import_t13 1
native pose available
 5.512689778599128 -30.3417 17 0.89 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
299 0.6939880442206042 -0.842725 -22.9263 4 15 10 0.53 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 cofactor-context clashes; high strain Δ 32.8 Open pose
T11 — T11 1 poses · report selection_import_t11
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
277 2.647824031651203 -0.832318 -22.3358 4 15 12 0.67 0.40 0.40 0.75 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.9 Open pose
T22 — T22 1 poses · report selection_import_t22
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
265 5.124521014732488 -1.19026 -34.3843 10 21 20 0.95 0.47 0.45 0.55 - no geometry warning; 15 clashes; 3 protein clashes; high strain Δ 39.8 Open pose
T13 — T13 1 poses · report selection_import_t13
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
235 5.512689778599128 -1.23301 -30.3417 14 24 17 0.89 0.78 0.71 0.71 - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 36.7 Open pose
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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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