FAIRMol

TC408

ID 770

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

SMILES: O[C@H](c1ccccn1)c1cn(Cc2c[nH]c3nc(NC4CC4)ccc23)nn1

Formula: C19H19N7O | MW: 361.40900000000016

LogP: 2.2537000000000003 | TPSA: 104.54

HBA/HBD: 6/3 | RotB: 6

InChIKey: RRXWDLQKDQSYOA-GOSISDBHSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×6 H-bond donor ×3 Ionizable base

Functional group

Secondary amine Alcohol

Ring system

Pyridine ×2 Pyrrole Cyclopropane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.047990-
DOCK_BASE_INTER_RANK-0.994771-
DOCK_BASE_INTER_RANK-1.174600-
DOCK_BASE_INTER_RANK-0.982220-
DOCK_BASE_INTER_RANK-0.969468-
DOCK_BASE_INTER_RANK-0.843873-
DOCK_BASE_INTER_RANK-0.836675-
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_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.272281-
DOCK_FINAL_RANK2.175221-
DOCK_FINAL_RANK2.994936-
DOCK_FINAL_RANK1.830524-
DOCK_FINAL_RANK2.477946-
DOCK_FINAL_RANK4.329340-
DOCK_FINAL_RANK2.845096-
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:ALA3341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL91-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.691454-
DOCK_MAX_CLASH_OVERLAP0.708178-
DOCK_MAX_CLASH_OVERLAP0.691401-
DOCK_MAX_CLASH_OVERLAP0.691483-
DOCK_MAX_CLASH_OVERLAP0.691524-
DOCK_MAX_CLASH_OVERLAP0.691454-
DOCK_MAX_CLASH_OVERLAP0.691470-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.236726-
DOCK_PRE_RANK2.120747-
DOCK_PRE_RANK2.950221-
DOCK_PRE_RANK1.806976-
DOCK_PRE_RANK2.429232-
DOCK_PRE_RANK4.293858-
DOCK_PRE_RANK2.811274-
DOCK_PRIMARY_POSE_ID961-
DOCK_PRIMARY_POSE_ID1632-
DOCK_PRIMARY_POSE_ID2942-
DOCK_PRIMARY_POSE_ID6998-
DOCK_PRIMARY_POSE_ID9064-
DOCK_PRIMARY_POSE_ID10504-
DOCK_PRIMARY_POSE_ID13160-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TRP47;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
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:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA334;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCAFFOLDc1ccc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)nc1-
DOCK_SCORE-30.721000-
DOCK_SCORE-27.113000-
DOCK_SCORE-35.119200-
DOCK_SCORE-28.340800-
DOCK_SCORE-28.731000-
DOCK_SCORE-24.775300-
DOCK_SCORE-24.008200-
DOCK_SCORE_INTER-28.295800-
DOCK_SCORE_INTER-26.858800-
DOCK_SCORE_INTER-31.714200-
DOCK_SCORE_INTER-26.519900-
DOCK_SCORE_INTER-26.175600-
DOCK_SCORE_INTER-22.784600-
DOCK_SCORE_INTER-22.590200-
DOCK_SCORE_INTER_KCAL-6.758339-
DOCK_SCORE_INTER_KCAL-6.415117-
DOCK_SCORE_INTER_KCAL-7.574810-
DOCK_SCORE_INTER_KCAL-6.334172-
DOCK_SCORE_INTER_KCAL-6.251937-
DOCK_SCORE_INTER_KCAL-5.442011-
DOCK_SCORE_INTER_KCAL-5.395579-
DOCK_SCORE_INTER_NORM-1.047990-
DOCK_SCORE_INTER_NORM-0.994771-
DOCK_SCORE_INTER_NORM-1.174600-
DOCK_SCORE_INTER_NORM-0.982220-
DOCK_SCORE_INTER_NORM-0.969468-
DOCK_SCORE_INTER_NORM-0.843873-
DOCK_SCORE_INTER_NORM-0.836675-
DOCK_SCORE_INTRA-2.425150-
DOCK_SCORE_INTRA-0.254209-
DOCK_SCORE_INTRA-3.404970-
DOCK_SCORE_INTRA-1.820840-
DOCK_SCORE_INTRA-2.561850-
DOCK_SCORE_INTRA-1.990750-
DOCK_SCORE_INTRA-1.422260-
DOCK_SCORE_INTRA_KCAL-0.579237-
DOCK_SCORE_INTRA_KCAL-0.060717-
DOCK_SCORE_INTRA_KCAL-0.813263-
DOCK_SCORE_INTRA_KCAL-0.434900-
DOCK_SCORE_INTRA_KCAL-0.611888-
DOCK_SCORE_INTRA_KCAL-0.475483-
DOCK_SCORE_INTRA_KCAL-0.339701-
DOCK_SCORE_INTRA_NORM-0.089820-
DOCK_SCORE_INTRA_NORM-0.009415-
DOCK_SCORE_INTRA_NORM-0.126110-
DOCK_SCORE_INTRA_NORM-0.067438-
DOCK_SCORE_INTRA_NORM-0.094883-
DOCK_SCORE_INTRA_NORM-0.073731-
DOCK_SCORE_INTRA_NORM-0.052676-
DOCK_SCORE_KCAL-7.337588-
DOCK_SCORE_KCAL-6.475832-
DOCK_SCORE_KCAL-8.388080-
DOCK_SCORE_KCAL-6.769087-
DOCK_SCORE_KCAL-6.862284-
DOCK_SCORE_KCAL-5.917481-
DOCK_SCORE_KCAL-5.734263-
DOCK_SCORE_NORM-1.137810-
DOCK_SCORE_NORM-1.004190-
DOCK_SCORE_NORM-1.300710-
DOCK_SCORE_NORM-1.049660-
DOCK_SCORE_NORM-1.064110-
DOCK_SCORE_NORM-0.917604-
DOCK_SCORE_NORM-0.889191-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.006471-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.004320-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000240-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000160-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_FORMULAC19H19N7O-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_LOGP2.253700-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_MW361.409000-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_NAMETC408-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_SOURCE_TPSA104.540000-
DOCK_STRAIN_DELTA27.031014-
DOCK_STRAIN_DELTA36.922328-
DOCK_STRAIN_DELTA32.106505-
DOCK_STRAIN_DELTA18.904758-
DOCK_STRAIN_DELTA34.138776-
DOCK_STRAIN_DELTA26.987344-
DOCK_STRAIN_DELTA25.984579-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS361.16510822800007Da
FORMULAC19H19N7O-
HBA6-
HBD3-
LOGP2.2537000000000003-
MOL_WEIGHT361.40900000000016g/mol
QED_SCORE0.48651171638697366-
ROTATABLE_BONDS6-
TPSA104.54A^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
T02 T02 selection_import_t02 1
native pose available
 1.2722808858315229 -30.721 14 0.67 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.830523606696722 -28.3408 12 0.67 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.1752208580813424 -27.113 8 0.40 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.4779460977723615 -28.731 8 0.53 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.8450958207030004 -24.0082 6 0.75 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.994935745466194 -35.1192 12 0.71 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.32933961656478 -24.7753 5 0.42 - Best 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
283 1.2722808858315229 -1.04799 -30.721 4 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 27.0 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
224 1.830523606696722 -0.98222 -28.3408 7 16 12 0.67 0.40 0.40 0.50 - no geometry warning; 6 clashes; 1 protein clash Open pose
T03 — T03 1 poses · report selection_import_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
277 2.1752208580813424 -0.994771 -27.113 6 13 8 0.40 0.29 0.20 0.20 - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.9 Open pose
T14 — T14 1 poses · report selection_import_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
256 2.4779460977723615 -0.969468 -28.731 4 14 8 0.53 0.00 0.00 0.20 - no geometry warning; 6 clashes; 2 protein clashes; high strain Δ 34.1 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
281 2.8450958207030004 -0.836675 -24.0082 8 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 26.0 Open pose
T05 — T05 1 poses · report selection_import_t05
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
232 2.994935745466194 -1.1746 -35.1192 8 15 12 0.71 0.29 0.33 0.40 - no geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 32.1 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
339 4.32933961656478 -0.843873 -24.7753 8 15 5 0.42 - - - - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 27.0 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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