FAIRMol

OHD_MAC_1

ID 396

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (49)
2D structure

SMILES: O=C(Nc1cccc(Nc2ncnc3c(N/N=C/c4ccc(O)c(O)c4)ncnc23)c1)c1ccncc1

Formula: C25H19N9O3 | MW: 493.4870000000002

LogP: 3.667900000000001 | TPSA: 170.42999999999998

HBA/HBD: 11/5 | RotB: 7

InChIKey: FXDXISKMWGPLSH-KLPHOBTLSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×6 H-bond acceptor O H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine ×2 Phenol ×2 Imine

Ring system

Benzene ×2 Pyridine Pyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.697186-
DOCK_BASE_INTER_RANK-0.619475-
DOCK_BASE_INTER_RANK-0.592422-
DOCK_BASE_INTER_RANK-0.982810-
DOCK_BASE_INTER_RANK-0.664986-
DOCK_BASE_INTER_RANK-0.442541-
DOCK_BASE_INTER_RANK-0.548915-
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_COUNT20.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK6.910293-
DOCK_FINAL_RANK5.750995-
DOCK_FINAL_RANK6.952021-
DOCK_FINAL_RANK9.922390-
DOCK_FINAL_RANK7.372279-
DOCK_FINAL_RANK5.995456-
DOCK_FINAL_RANK7.836769-
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:ALA1111-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS4691-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU511-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY1901-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:GLY4591-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1891-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU261-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO1171-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER761-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3921-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
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_OVERLAP0.679609-
DOCK_MAX_CLASH_OVERLAP0.676640-
DOCK_MAX_CLASH_OVERLAP0.676624-
DOCK_MAX_CLASH_OVERLAP0.677185-
DOCK_MAX_CLASH_OVERLAP0.679831-
DOCK_MAX_CLASH_OVERLAP0.676984-
DOCK_MAX_CLASH_OVERLAP0.676600-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_PRE_RANK5.362899-
DOCK_PRE_RANK4.404102-
DOCK_PRE_RANK6.020840-
DOCK_PRE_RANK8.380428-
DOCK_PRE_RANK6.475585-
DOCK_PRE_RANK5.187872-
DOCK_PRE_RANK6.287693-
DOCK_PRIMARY_POSE_ID2247-
DOCK_PRIMARY_POSE_ID5664-
DOCK_PRIMARY_POSE_ID7396-
DOCK_PRIMARY_POSE_ID26492-
DOCK_PRIMARY_POSE_ID37729-
DOCK_PRIMARY_POSE_ID43665-
DOCK_PRIMARY_POSE_ID48680-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ASP52;A:GLU51;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:SER86;A:THR54;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY190;A:HIS241;A:LEU188;A:LEU189;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:PRO117;A:SER111;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PHE196;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR331;A:TYR389;A:VAL392-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER76;A:SER86;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN22;A:GLU18;A:ILE106;A:LEU17;A:LEU26;A:MET113;A:SER109;A:TRP21;A:TYR110;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ASN402;A:CYS469;A:GLU466;A:GLU467;A:GLY459;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER470;A:THR397-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2ncnc3c(NN=Cc4ccccc4)ncnc23)c1)c1ccncc1-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2ncnc3c(NN=Cc4ccccc4)ncnc23)c1)c1ccncc1-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2ncnc3c(NN=Cc4ccccc4)ncnc23)c1)c1ccncc1-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2ncnc3c(NN=Cc4ccccc4)ncnc23)c1)c1ccncc1-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2ncnc3c(NN=Cc4ccccc4)ncnc23)c1)c1ccncc1-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2ncnc3c(NN=Cc4ccccc4)ncnc23)c1)c1ccncc1-
DOCK_SCAFFOLDO=C(Nc1cccc(Nc2ncnc3c(NN=Cc4ccccc4)ncnc23)c1)c1ccncc1-
DOCK_SCORE-17.441000-
DOCK_SCORE-21.519100-
DOCK_SCORE-19.356000-
DOCK_SCORE-33.887100-
DOCK_SCORE-14.284900-
DOCK_SCORE-14.588900-
DOCK_SCORE-17.887300-
DOCK_SCORE_INTER-25.795900-
DOCK_SCORE_INTER-22.920600-
DOCK_SCORE_INTER-21.919600-
DOCK_SCORE_INTER-36.364000-
DOCK_SCORE_INTER-24.604500-
DOCK_SCORE_INTER-16.374000-
DOCK_SCORE_INTER-20.309900-
DOCK_SCORE_INTER_KCAL-6.161248-
DOCK_SCORE_INTER_KCAL-5.474494-
DOCK_SCORE_INTER_KCAL-5.235409-
DOCK_SCORE_INTER_KCAL-8.685396-
DOCK_SCORE_INTER_KCAL-5.876686-
DOCK_SCORE_INTER_KCAL-3.910864-
DOCK_SCORE_INTER_KCAL-4.850938-
DOCK_SCORE_INTER_NORM-0.697186-
DOCK_SCORE_INTER_NORM-0.619475-
DOCK_SCORE_INTER_NORM-0.592422-
DOCK_SCORE_INTER_NORM-0.982810-
DOCK_SCORE_INTER_NORM-0.664986-
DOCK_SCORE_INTER_NORM-0.442541-
DOCK_SCORE_INTER_NORM-0.548915-
DOCK_SCORE_INTRA8.354860-
DOCK_SCORE_INTRA1.401450-
DOCK_SCORE_INTRA2.563610-
DOCK_SCORE_INTRA2.476820-
DOCK_SCORE_INTRA10.319500-
DOCK_SCORE_INTRA1.785110-
DOCK_SCORE_INTRA2.422600-
DOCK_SCORE_INTRA_KCAL1.995525-
DOCK_SCORE_INTRA_KCAL0.334731-
DOCK_SCORE_INTRA_KCAL0.612308-
DOCK_SCORE_INTRA_KCAL0.591579-
DOCK_SCORE_INTRA_KCAL2.464771-
DOCK_SCORE_INTRA_KCAL0.426366-
DOCK_SCORE_INTRA_KCAL0.578628-
DOCK_SCORE_INTRA_NORM0.225807-
DOCK_SCORE_INTRA_NORM0.037877-
DOCK_SCORE_INTRA_NORM0.069287-
DOCK_SCORE_INTRA_NORM0.066941-
DOCK_SCORE_INTRA_NORM0.278906-
DOCK_SCORE_INTRA_NORM0.048246-
DOCK_SCORE_INTRA_NORM0.065476-
DOCK_SCORE_KCAL-4.165713-
DOCK_SCORE_KCAL-5.139751-
DOCK_SCORE_KCAL-4.623103-
DOCK_SCORE_KCAL-8.093798-
DOCK_SCORE_KCAL-3.411891-
DOCK_SCORE_KCAL-3.484500-
DOCK_SCORE_KCAL-4.272310-
DOCK_SCORE_NORM-0.471378-
DOCK_SCORE_NORM-0.581598-
DOCK_SCORE_NORM-0.523135-
DOCK_SCORE_NORM-0.915869-
DOCK_SCORE_NORM-0.386080-
DOCK_SCORE_NORM-0.394294-
DOCK_SCORE_NORM-0.483440-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC25H19N9O3-
DOCK_SOURCE_FORMULAC25H19N9O3-
DOCK_SOURCE_FORMULAC25H19N9O3-
DOCK_SOURCE_FORMULAC25H19N9O3-
DOCK_SOURCE_FORMULAC25H19N9O3-
DOCK_SOURCE_FORMULAC25H19N9O3-
DOCK_SOURCE_FORMULAC25H19N9O3-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP3.667900-
DOCK_SOURCE_LOGP3.667900-
DOCK_SOURCE_LOGP3.667900-
DOCK_SOURCE_LOGP3.667900-
DOCK_SOURCE_LOGP3.667900-
DOCK_SOURCE_LOGP3.667900-
DOCK_SOURCE_LOGP3.667900-
DOCK_SOURCE_MW493.487000-
DOCK_SOURCE_MW493.487000-
DOCK_SOURCE_MW493.487000-
DOCK_SOURCE_MW493.487000-
DOCK_SOURCE_MW493.487000-
DOCK_SOURCE_MW493.487000-
DOCK_SOURCE_MW493.487000-
DOCK_SOURCE_NAMEOHD_MAC_1-
DOCK_SOURCE_NAMEOHD_MAC_1-
DOCK_SOURCE_NAMEOHD_MAC_1-
DOCK_SOURCE_NAMEOHD_MAC_1-
DOCK_SOURCE_NAMEOHD_MAC_1-
DOCK_SOURCE_NAMEOHD_MAC_1-
DOCK_SOURCE_NAMEOHD_MAC_1-
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_TPSA170.430000-
DOCK_SOURCE_TPSA170.430000-
DOCK_SOURCE_TPSA170.430000-
DOCK_SOURCE_TPSA170.430000-
DOCK_SOURCE_TPSA170.430000-
DOCK_SOURCE_TPSA170.430000-
DOCK_SOURCE_TPSA170.430000-
DOCK_STRAIN_DELTA37.789898-
DOCK_STRAIN_DELTA34.448213-
DOCK_STRAIN_DELTA27.519679-
DOCK_STRAIN_DELTA37.699366-
DOCK_STRAIN_DELTA26.944901-
DOCK_STRAIN_DELTA25.459732-
DOCK_STRAIN_DELTA37.817943-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT13-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS493.16108546800007Da
FORMULAC25H19N9O3-
HBA11-
HBD5-
LOGP3.667900000000001-
MOL_WEIGHT493.4870000000002g/mol
QED_SCORE0.12797908202387287-
ROTATABLE_BONDS7-
TPSA170.42999999999998A^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
T03 T03 dockmulti_91311c650f2e_T03 6
native pose available
 5.750994506133803 -21.5191 17 0.85 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 7
native pose available
 5.995456290753756 -14.5889 8 0.62 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 7
native pose available
 6.910292602120942 -17.441 13 0.62 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 6.952020850654601 -19.356 13 0.68 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 8
native pose available
 7.372279335342794 -14.2849 11 0.92 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 7
native pose available
 7.836769346441749 -17.8873 7 0.88 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 8
native pose available
 9.922390153513915 -33.8871 16 0.84 - Best pose
T03 — T03 6 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
2346 5.750994506133803 -0.619475 -21.5191 4 19 17 0.85 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 34.4 Open pose
2342 11.767212109053558 -0.696667 -18.1262 6 16 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 24 clashes; 2 protein clashes; high strain Δ 34.2 Open pose
2344 13.406668038058964 -0.671444 -17.1188 5 17 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 28.7 Open pose
2343 14.881133802685527 -0.629867 -17.6958 5 13 7 0.35 0.29 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 3 protein clashes; high strain Δ 50.1 Open pose
2347 16.40988118048191 -0.657476 -18.0494 6 13 8 0.40 0.29 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 6 protein clashes; high strain Δ 40.8 Open pose
2345 16.88490695813837 -0.745122 -17.8461 6 16 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 22 clashes; 4 protein clashes; high strain Δ 52.4 Open pose
T18 — T18 7 poses · report dockmulti_91311c650f2e_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
1578 5.995456290753756 -0.442541 -14.5889 8 10 8 0.62 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 25.5 Open pose
1575 8.549924016322672 -0.496646 -13.0568 4 14 9 0.69 - - - - no geometry warning; 18 clashes; 12 protein contact clashes; high strain Δ 39.3 Open pose
1572 7.8412319767099365 -0.538974 -13.4085 5 12 9 0.69 - - - - yes excluded; hard geometry fail; 1 severe clash; 7 protein contact clashes; high strain Δ 37.8 Open pose
1574 9.037807119105102 -0.597415 -15.9514 5 15 9 0.69 - - - - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 39.9 Open pose
1577 10.050500404745685 -0.604231 -16.3694 9 18 12 0.92 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 38.4 Open pose
1573 10.053952751967463 -0.644073 -22.3155 8 11 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 27.1 Open pose
1576 11.537230793016901 -0.498245 -10.2586 9 19 12 0.92 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 31.5 Open pose
T02 — T02 7 poses · report dockmulti_91311c650f2e_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
2247 6.910292602120942 -0.697186 -17.441 4 16 13 0.62 0.40 0.40 0.40 - no geometry warning; 20 clashes; 6 protein contact clashes; high strain Δ 37.8 Open pose
2248 8.16770987144596 -0.739703 -12.5182 5 20 17 0.81 0.00 0.20 0.20 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 58.0 Open pose
2249 8.831866877952159 -0.722153 -24.2491 7 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 36.6 Open pose
2245 9.566406431252368 -0.861086 -31.0607 5 19 16 0.76 0.00 0.20 0.20 - yes excluded; geometry warning; 22 clashes; 1 protein clash; high strain Δ 32.1 Open pose
2250 11.301658619693852 -0.75516 -21.5357 6 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 43.4 Open pose
2244 11.42069179993254 -0.88037 -22.7445 7 19 16 0.76 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 33.5 Open pose
2246 19.76079121037302 -0.691614 -20.5849 9 21 17 0.81 0.60 0.60 0.60 - yes excluded; geometry warning; 22 clashes; 6 protein clashes; high strain Δ 84.4 Open pose
T04 — T04 6 poses · report dockmulti_91311c650f2e_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
809 6.952020850654601 -0.592422 -19.356 6 16 13 0.68 0.67 0.60 0.60 - no geometry warning; 19 clashes; 9 protein contact clashes; high strain Δ 27.5 Open pose
806 11.149148948441004 -0.634366 -20.754 6 16 12 0.63 0.33 0.20 0.40 - yes excluded; geometry warning; 21 clashes; 2 protein clashes; high strain Δ 40.5 Open pose
810 11.85917958114339 -0.600284 -19.6369 9 13 10 0.53 0.50 0.40 0.60 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 30.6 Open pose
805 11.999182935857963 -0.644222 -12.4849 8 15 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 37.8 Open pose
807 12.158197151968073 -0.466114 -14.3065 6 13 13 0.68 0.50 0.40 0.60 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 33.1 Open pose
808 13.24157077386502 -0.623533 -12.3274 8 14 10 0.53 0.33 0.20 0.40 - yes excluded; geometry warning; 16 clashes; 4 protein clashes; high strain Δ 35.4 Open pose
T16 — T16 8 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
3088 7.372279335342794 -0.664986 -14.2849 4 17 11 0.92 - - - - no geometry warning; 16 clashes; 13 protein contact clashes; high strain Δ 26.9 Open pose
3093 9.599499808497804 -0.552776 -10.9743 3 15 11 0.92 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 36.2 Open pose
3090 9.773580091941783 -0.602491 -18.1141 4 13 9 0.75 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 39.4 Open pose
3094 10.866549469095583 -0.723565 -23.309 3 16 11 0.92 - - - - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 36.8 Open pose
3095 11.774760478918148 -0.757789 -22.5673 4 14 10 0.83 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 39.9 Open pose
3089 11.812005320526302 -0.666591 -22.7221 6 17 10 0.83 - - - - yes excluded; geometry warning; 19 clashes; 3 protein clashes; high strain Δ 23.3 Open pose
3092 11.908715917099858 -0.65988 -19.1518 3 14 9 0.75 - - - - yes excluded; geometry warning; 20 clashes; 3 protein clashes; high strain Δ 28.6 Open pose
3091 13.117025173975756 -0.712391 -23.6476 7 17 8 0.67 - - - - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 46.3 Open pose
T20 — T20 7 poses · report dockmulti_91311c650f2e_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
1715 7.836769346441749 -0.548915 -17.8873 6 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 37.8 Open pose
1711 8.98404899042751 -0.516718 -18.9626 9 10 7 0.88 1.00 1.00 1.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 38.6 Open pose
1710 9.111327385654574 -0.496864 -9.61254 4 14 8 1.00 0.50 1.00 1.00 - yes excluded; hard geometry fail; 1 severe clash; 10 protein contact clashes; high strain Δ 37.6 Open pose
1714 9.187408275714851 -0.456671 -11.6162 6 14 8 1.00 1.00 1.00 1.00 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 29.4 Open pose
1716 11.22788309241015 -0.524744 -16.8547 9 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 40.7 Open pose
1713 11.640248050245418 -0.528848 -14.1154 9 12 6 0.75 0.50 1.00 1.00 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 34.4 Open pose
1712 12.691942838647865 -0.508962 -9.67492 10 13 7 0.88 1.00 1.00 1.00 - yes excluded; geometry warning; 21 clashes; 2 protein clashes; high strain Δ 61.2 Open pose
T13 — T13 8 poses · report dockmulti_91311c650f2e_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
1043 9.922390153513915 -0.98281 -33.8871 13 24 16 0.84 0.56 0.57 0.57 - no geometry warning; 20 clashes; 18 protein contact clashes; high strain Δ 37.7 Open pose
1046 8.177047521482747 -0.794324 -24.5477 10 19 11 0.58 0.11 0.14 0.14 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 23.5 Open pose
1048 8.815647992829662 -0.913924 -32.1424 15 22 16 0.84 0.67 0.71 0.71 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 28.7 Open pose
1045 11.896966802124325 -0.959699 -31.0987 9 20 15 0.79 0.33 0.43 0.43 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 37.8 Open pose
1042 12.109192204711709 -0.763707 -20.0666 9 23 13 0.68 0.33 0.43 0.57 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 33.7 Open pose
1049 12.587569482148275 -0.678916 -16.8902 11 23 16 0.84 0.33 0.43 0.43 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 49.3 Open pose
1047 12.844148791742079 -0.819601 -22.17 12 23 15 0.79 0.56 0.57 0.57 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 40.2 Open pose
1044 16.033144931570998 -0.705359 0.785648 11 20 15 0.79 0.56 0.57 0.57 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high normalized intra; high strain Δ 101.1 Open pose

Heterocycles & Functional Groups

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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

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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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