FAIRMol

OHD_TB2022_42

ID 338

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: COc1ccccc1NCc1ccc2nc(N)[nH+]c(N)c2c1

Formula: C16H18N5O+ | MW: 296.354

LogP: 1.8339999999999999 | TPSA: 100.33

HBA/HBD: 5/3 | RotB: 4

InChIKey: WJQQSKNNKUFGKN-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern P-gp efflux flag Clear highlight

Bio motif

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

Functional group

Primary amine ×2 Secondary amine Aryl ether Ether

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.224980-
DOCK_BASE_INTER_RANK-1.190690-
DOCK_BASE_INTER_RANK-1.090790-
DOCK_BASE_INTER_RANK-1.229950-
DOCK_BASE_INTER_RANK-1.687270-
DOCK_BASE_INTER_RANK-1.617960-
DOCK_BASE_INTER_RANK-1.170900-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK2.044959-
DOCK_FINAL_RANK1.051448-
DOCK_FINAL_RANK0.835166-
DOCK_FINAL_RANK2.079511-
DOCK_FINAL_RANK-0.037672-
DOCK_FINAL_RANK2.911765-
DOCK_FINAL_RANK2.412308-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER891-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.654140-
DOCK_MAX_CLASH_OVERLAP0.650227-
DOCK_MAX_CLASH_OVERLAP0.654208-
DOCK_MAX_CLASH_OVERLAP0.654219-
DOCK_MAX_CLASH_OVERLAP0.654200-
DOCK_MAX_CLASH_OVERLAP0.654169-
DOCK_MAX_CLASH_OVERLAP0.650166-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.063064-
DOCK_PRE_RANK-0.065669-
DOCK_PRE_RANK2.887282-
DOCK_PRE_RANK2.391081-
DOCK_PRE_RANK0.814003-
DOCK_PRE_RANK1.025028-
DOCK_PRE_RANK2.010409-
DOCK_PRIMARY_POSE_ID9544-
DOCK_PRIMARY_POSE_ID5476-
DOCK_PRIMARY_POSE_ID82-
DOCK_PRIMARY_POSE_ID3451-
DOCK_PRIMARY_POSE_ID4817-
DOCK_PRIMARY_POSE_ID4129-
DOCK_PRIMARY_POSE_ID753-
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_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t07-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_SCAFFOLDc1ccc(NCc2ccc3[nH+]cncc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3[nH+]cncc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCORE-24.555000-
DOCK_SCORE-21.990100-
DOCK_SCORE-25.432900-
DOCK_SCORE-33.830500-
DOCK_SCORE-25.281200-
DOCK_SCORE-35.694900-
DOCK_SCORE-19.930600-
DOCK_SCORE_INTER-27.058900-
DOCK_SCORE_INTER-37.119800-
DOCK_SCORE_INTER-23.997300-
DOCK_SCORE_INTER-25.759700-
DOCK_SCORE_INTER-26.195200-
DOCK_SCORE_INTER-26.949600-
DOCK_SCORE_INTER-35.595100-
DOCK_SCORE_INTER_KCAL-6.436804-
DOCK_SCORE_INTER_KCAL-8.501747-
DOCK_SCORE_INTER_KCAL-6.152601-
DOCK_SCORE_INTER_KCAL-5.731659-
DOCK_SCORE_INTER_KCAL-8.865916-
DOCK_SCORE_INTER_KCAL-6.462910-
DOCK_SCORE_INTER_KCAL-6.256619-
DOCK_SCORE_INTER_NORM-1.617960-
DOCK_SCORE_INTER_NORM-1.190690-
DOCK_SCORE_INTER_NORM-1.224980-
DOCK_SCORE_INTER_NORM-1.170900-
DOCK_SCORE_INTER_NORM-1.090790-
DOCK_SCORE_INTER_NORM-1.229950-
DOCK_SCORE_INTER_NORM-1.687270-
DOCK_SCORE_INTRA4.205180-
DOCK_SCORE_INTRA0.326844-
DOCK_SCORE_INTRA1.764620-
DOCK_SCORE_INTRA1.424920-
DOCK_SCORE_INTRA2.503900-
DOCK_SCORE_INTRA3.437070-
DOCK_SCORE_INTRA1.668370-
DOCK_SCORE_INTRA_KCAL0.340336-
DOCK_SCORE_INTRA_KCAL1.004390-
DOCK_SCORE_INTRA_KCAL0.078065-
DOCK_SCORE_INTRA_KCAL0.598046-
DOCK_SCORE_INTRA_KCAL0.421472-
DOCK_SCORE_INTRA_KCAL0.398484-
DOCK_SCORE_INTRA_KCAL0.820930-
DOCK_SCORE_INTRA_NORM0.064769-
DOCK_SCORE_INTRA_NORM0.156231-
DOCK_SCORE_INTRA_NORM0.075835-
DOCK_SCORE_INTRA_NORM0.113814-
DOCK_SCORE_INTRA_NORM0.014856-
DOCK_SCORE_INTRA_NORM0.191144-
DOCK_SCORE_INTRA_NORM0.080210-
DOCK_SCORE_KCAL-8.525584-
DOCK_SCORE_KCAL-6.038313-
DOCK_SCORE_KCAL-6.074546-
DOCK_SCORE_KCAL-5.252247-
DOCK_SCORE_KCAL-8.080280-
DOCK_SCORE_KCAL-4.760344-
DOCK_SCORE_KCAL-5.864864-
DOCK_SCORE_NORM-1.622500-
DOCK_SCORE_NORM-1.156040-
DOCK_SCORE_NORM-0.999548-
DOCK_SCORE_NORM-1.149140-
DOCK_SCORE_NORM-0.905935-
DOCK_SCORE_NORM-1.537750-
DOCK_SCORE_NORM-1.116140-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.629639-
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_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.028620-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_FORMULAC16H18N5O+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_LOGP1.834000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_MW296.354000-
DOCK_SOURCE_NAMEOHD_TB2022_42-
DOCK_SOURCE_NAMEOHD_TB2022_42-
DOCK_SOURCE_NAMEOHD_TB2022_42-
DOCK_SOURCE_NAMEOHD_TB2022_42-
DOCK_SOURCE_NAMEOHD_TB2022_42-
DOCK_SOURCE_NAMEOHD_TB2022_42-
DOCK_SOURCE_NAMEOHD_TB2022_42-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA100.330000-
DOCK_SOURCE_TPSA100.330000-
DOCK_SOURCE_TPSA100.330000-
DOCK_SOURCE_TPSA100.330000-
DOCK_SOURCE_TPSA100.330000-
DOCK_SOURCE_TPSA100.330000-
DOCK_SOURCE_TPSA100.330000-
DOCK_STRAIN_DELTA16.954263-
DOCK_STRAIN_DELTA19.629810-
DOCK_STRAIN_DELTA22.189444-
DOCK_STRAIN_DELTA21.070430-
DOCK_STRAIN_DELTA17.008530-
DOCK_STRAIN_DELTA12.534896-
DOCK_STRAIN_DELTA26.428168-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT08-
DOCK_TARGETT07-
DOCK_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT15-
DOCK_TARGETT01-
EXACT_MASS296.15058661609004Da
FORMULAC16H18N5O+-
HBA5-
HBD3-
LOGP1.8339999999999999-
MOL_WEIGHT296.354g/mol
QED_SCORE0.6817217321177451-
ROTATABLE_BONDS4-
TPSA100.33A^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
T08 T08 selection_import_t08 1
native pose available
 -0.0376718823236489 -33.8305 16 0.84 - Best pose
T07 T07 selection_import_t07 1
native pose available
 0.8351663788206477 -35.6949 15 0.79 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.0514477632785009 -19.9306 7 0.54 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.044959291095577 -21.9901 15 0.71 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.0795113958424336 -25.4329 15 0.71 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.41230841010167 -25.2812 18 0.86 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.9117651005433762 -24.555 21 1.00 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
76 -0.0376718823236489 -1.61796 -33.8305 6 17 16 0.84 0.67 0.60 0.60 - no geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.2 Open pose
T07 — T07 1 poses · report selection_import_t07
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
66 0.8351663788206477 -1.68727 -35.6949 6 17 15 0.79 0.67 0.60 0.60 - no geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash Open pose
T15 — T15 1 poses · report selection_import_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
58 1.0514477632785009 -1.09079 -19.9306 5 13 7 0.54 - - - - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 21.1 Open pose
T01 — T01 1 poses · report selection_import_t01
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
82 2.044959291095577 -1.19069 -21.9901 8 19 15 0.71 0.20 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 26.4 Open pose
T02 — T02 1 poses · report selection_import_t02
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
75 2.0795113958424336 -1.1709 -25.4329 7 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash Open pose
T09 — T09 1 poses · report selection_import_t09
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
58 2.41230841010167 -1.22498 -25.2812 10 19 18 0.86 0.57 0.67 0.67 - no geometry warning; 13 clashes; 1 protein clash Open pose
T06 — T06 1 poses · report selection_import_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
65 2.9117651005433762 -1.22995 -24.555 6 21 21 1.00 0.80 0.75 0.75 - no geometry warning; 12 clashes; 2 protein clashes 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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