FAIRMol

KB_chagas_179

ID 2496

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

SMILES: NC(=O)c1ccccc1Nc1nc(NC2CCCCC2)[nH+]c2[nH]ccc12

Formula: C19H23N6O+ | MW: 351.434

LogP: 2.9641 | TPSA: 109.97

HBA/HBD: 4/4 | RotB: 5

InChIKey: UTXQMWRYJYCXFN-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Secondary amine Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×5 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine ×2

Ring system

Benzene Pyrimidine Pyrrole Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.936955-
DOCK_BASE_INTER_RANK-0.983186-
DOCK_BASE_INTER_RANK-0.823400-
DOCK_BASE_INTER_RANK-1.089240-
DOCK_BASE_INTER_RANK-0.823257-
DOCK_BASE_INTER_RANK-1.259780-
DOCK_BASE_INTER_RANK-0.922979-
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_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK4.875626-
DOCK_FINAL_RANK2.996630-
DOCK_FINAL_RANK4.357866-
DOCK_FINAL_RANK2.313442-
DOCK_FINAL_RANK2.084419-
DOCK_FINAL_RANK1.145586-
DOCK_FINAL_RANK2.229270-
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:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:SER891-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP711-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDEhigh-
DOCK_MAX_CLASH_OVERLAP0.656215-
DOCK_MAX_CLASH_OVERLAP0.656313-
DOCK_MAX_CLASH_OVERLAP0.656174-
DOCK_MAX_CLASH_OVERLAP0.656249-
DOCK_MAX_CLASH_OVERLAP0.656221-
DOCK_MAX_CLASH_OVERLAP0.656264-
DOCK_MAX_CLASH_OVERLAP0.656328-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.974954-
DOCK_PRE_RANK4.295053-
DOCK_PRE_RANK2.067611-
DOCK_PRE_RANK2.280844-
DOCK_PRE_RANK2.194665-
DOCK_PRE_RANK4.859229-
DOCK_PRE_RANK1.087227-
DOCK_PRIMARY_POSE_ID13067-
DOCK_PRIMARY_POSE_ID3545-
DOCK_PRIMARY_POSE_ID6919-
DOCK_PRIMARY_POSE_ID10299-
DOCK_PRIMARY_POSE_ID11689-
DOCK_PRIMARY_POSE_ID4919-
DOCK_PRIMARY_POSE_ID9632-
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_t16-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t11-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:ASN208;B:ASP71;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:HIS144;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY85;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(Nc2nc(NC3CCCCC3)[nH+]c3[nH]ccc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nc(NC3CCCCC3)[nH+]c3[nH]ccc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nc(NC3CCCCC3)[nH+]c3[nH]ccc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nc(NC3CCCCC3)[nH+]c3[nH]ccc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nc(NC3CCCCC3)[nH+]c3[nH]ccc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nc(NC3CCCCC3)[nH+]c3[nH]ccc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nc(NC3CCCCC3)[nH+]c3[nH]ccc23)cc1-
DOCK_SCORE-22.155200-
DOCK_SCORE-22.663600-
DOCK_SCORE-16.549400-
DOCK_SCORE-24.276100-
DOCK_SCORE-20.337800-
DOCK_SCORE-10.158200-
DOCK_SCORE-27.754200-
DOCK_SCORE_INTER-25.562800-
DOCK_SCORE_INTER-32.754400-
DOCK_SCORE_INTER-28.320300-
DOCK_SCORE_INTER-24.360800-
DOCK_SCORE_INTER-21.408400-
DOCK_SCORE_INTER-21.404700-
DOCK_SCORE_INTER-23.997500-
DOCK_SCORE_INTER_KCAL-5.113311-
DOCK_SCORE_INTER_KCAL-5.818480-
DOCK_SCORE_INTER_KCAL-6.105573-
DOCK_SCORE_INTER_KCAL-7.823257-
DOCK_SCORE_INTER_KCAL-6.764190-
DOCK_SCORE_INTER_KCAL-5.112427-
DOCK_SCORE_INTER_KCAL-5.731707-
DOCK_SCORE_INTER_NORM-0.823400-
DOCK_SCORE_INTER_NORM-1.089240-
DOCK_SCORE_INTER_NORM-0.922979-
DOCK_SCORE_INTER_NORM-0.823257-
DOCK_SCORE_INTER_NORM-0.936955-
DOCK_SCORE_INTER_NORM-0.983186-
DOCK_SCORE_INTER_NORM-1.259780-
DOCK_SCORE_INTRA11.250200-
DOCK_SCORE_INTRA7.982530-
DOCK_SCORE_INTRA1.286780-
DOCK_SCORE_INTRA-0.750467-
DOCK_SCORE_INTRA5.000110-
DOCK_SCORE_INTRA7.811460-
DOCK_SCORE_INTRA1.333880-
DOCK_SCORE_INTRA_KCAL0.307342-
DOCK_SCORE_INTRA_KCAL0.318592-
DOCK_SCORE_INTRA_KCAL2.687065-
DOCK_SCORE_INTRA_KCAL1.906595-
DOCK_SCORE_INTRA_KCAL-0.179246-
DOCK_SCORE_INTRA_KCAL1.865736-
DOCK_SCORE_INTRA_KCAL1.194256-
DOCK_SCORE_INTRA_NORM0.192312-
DOCK_SCORE_INTRA_NORM0.300441-
DOCK_SCORE_INTRA_NORM-0.028864-
DOCK_SCORE_INTRA_NORM0.307020-
DOCK_SCORE_INTRA_NORM0.432699-
DOCK_SCORE_INTRA_NORM0.051303-
DOCK_SCORE_INTRA_NORM0.049492-
DOCK_SCORE_KCAL-5.413110-
DOCK_SCORE_KCAL-3.952758-
DOCK_SCORE_KCAL-5.798249-
DOCK_SCORE_KCAL-6.628980-
DOCK_SCORE_KCAL-5.291681-
DOCK_SCORE_KCAL-2.426245-
DOCK_SCORE_KCAL-4.857602-
DOCK_SCORE_NORM-0.636514-
DOCK_SCORE_NORM-0.933695-
DOCK_SCORE_NORM-0.852121-
DOCK_SCORE_NORM-0.871676-
DOCK_SCORE_NORM-0.782222-
DOCK_SCORE_NORM-1.067470-
DOCK_SCORE_NORM-0.390701-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_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_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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H23N6O+-
DOCK_SOURCE_FORMULAC19H23N6O+-
DOCK_SOURCE_FORMULAC19H23N6O+-
DOCK_SOURCE_FORMULAC19H23N6O+-
DOCK_SOURCE_FORMULAC19H23N6O+-
DOCK_SOURCE_FORMULAC19H23N6O+-
DOCK_SOURCE_FORMULAC19H23N6O+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.964100-
DOCK_SOURCE_LOGP2.964100-
DOCK_SOURCE_LOGP2.964100-
DOCK_SOURCE_LOGP2.964100-
DOCK_SOURCE_LOGP2.964100-
DOCK_SOURCE_LOGP2.964100-
DOCK_SOURCE_LOGP2.964100-
DOCK_SOURCE_MW351.434000-
DOCK_SOURCE_MW351.434000-
DOCK_SOURCE_MW351.434000-
DOCK_SOURCE_MW351.434000-
DOCK_SOURCE_MW351.434000-
DOCK_SOURCE_MW351.434000-
DOCK_SOURCE_MW351.434000-
DOCK_SOURCE_NAMEKB_chagas_179-
DOCK_SOURCE_NAMEKB_chagas_179-
DOCK_SOURCE_NAMEKB_chagas_179-
DOCK_SOURCE_NAMEKB_chagas_179-
DOCK_SOURCE_NAMEKB_chagas_179-
DOCK_SOURCE_NAMEKB_chagas_179-
DOCK_SOURCE_NAMEKB_chagas_179-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA109.970000-
DOCK_SOURCE_TPSA109.970000-
DOCK_SOURCE_TPSA109.970000-
DOCK_SOURCE_TPSA109.970000-
DOCK_SOURCE_TPSA109.970000-
DOCK_SOURCE_TPSA109.970000-
DOCK_SOURCE_TPSA109.970000-
DOCK_STRAIN_DELTA40.720260-
DOCK_STRAIN_DELTA25.225386-
DOCK_STRAIN_DELTA26.461285-
DOCK_STRAIN_DELTA17.387253-
DOCK_STRAIN_DELTA12.482969-
DOCK_STRAIN_DELTA12.906130-
DOCK_STRAIN_DELTA38.721557-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT16-
DOCK_TARGETT11-
DOCK_TARGETT20-
DOCK_TARGETT08-
EXACT_MASS351.19278577609003Da
FORMULAC19H23N6O+-
HBA4-
HBD4-
LOGP2.9641-
MOL_WEIGHT351.434g/mol
QED_SCORE0.5662256575526899-
ROTATABLE_BONDS5-
TPSA109.97A^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
T06 T06 selection_import_t06 1
native pose available
 1.1455860854604214 -20.3378 17 0.81 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.084418835593958 -22.6636 9 0.69 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.2292695857404397 -16.5494 10 0.56 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.3134423439271834 -27.7542 13 0.68 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.9966302811408103 -24.2761 8 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.357865830563273 -10.1582 6 0.75 - Best pose
T18 T18 selection_import_t18 1
native pose available
 4.8756264276749945 -22.1552 9 0.69 - Best 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
159 1.1455860854604214 -1.08924 -20.3378 5 19 17 0.81 0.00 0.00 0.25 - no geometry warning; 9 clashes; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 38.7 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
146 2.084418835593958 -0.922979 -22.6636 5 16 9 0.69 - - - - no geometry warning; 11 clashes; 1 protein clash 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
145 2.2292695857404397 -0.936955 -16.5494 3 15 10 0.56 0.20 0.20 0.25 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.5 Open 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
178 2.3134423439271834 -1.25978 -27.7542 4 17 13 0.68 0.67 0.60 0.60 - no geometry warning; 11 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 25.2 Open pose
T16 — T16 1 poses · report selection_import_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
134 2.9966302811408103 -0.983186 -24.2761 8 14 8 0.67 - - - - no geometry warning; 10 clashes; 2 protein clashes Open pose
T20 — T20 1 poses · report selection_import_t20
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
188 4.357865830563273 -0.8234 -10.1582 6 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 10 clashes; 3 protein clashes; high normalized intra; high strain Δ 40.7 Open pose
T18 — T18 1 poses · report selection_import_t18
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
168 4.8756264276749945 -0.823257 -22.1552 7 13 9 0.69 - - - - no geometry warning; 12 clashes; 3 protein clashes Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…