FAIRMol

Z1213740102

ID 903

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

SMILES: [H]/N=c1/c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1

Formula: C26H20N6O4 | MW: 480.48400000000015

LogP: 2.23067 | TPSA: 123.60000000000001

HBA/HBD: 7/2 | RotB: 5

InChIKey: UQXVMCPFDVTXMC-VYIQYICTSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Aryl ether ×2 Ether ×2 Acetal

Ring system

Benzene Pyridine ×3 Pyrimidine Pyrazolo[1,5-a]pyridine Benzodioxole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.759862-
DOCK_BASE_INTER_RANK-0.808049-
DOCK_BASE_INTER_RANK-0.673764-
DOCK_BASE_INTER_RANK-1.125110-
DOCK_BASE_INTER_RANK-0.572201-
DOCK_BASE_INTER_RANK-0.684733-
DOCK_BASE_INTER_RANK-0.932024-
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_COUNT21.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT24.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT24.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT25.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.175359-
DOCK_FINAL_RANK4.004585-
DOCK_FINAL_RANK2.263258-
DOCK_FINAL_RANK2.196257-
DOCK_FINAL_RANK3.556868-
DOCK_FINAL_RANK5.477055-
DOCK_FINAL_RANK2.786350-
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:ALA1581-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP451-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL441-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL3371-
DOCK_IFP::C:VAL3621-
DOCK_IFP::C:VAL551-
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_OVERLAP0.673304-
DOCK_MAX_CLASH_OVERLAP0.664976-
DOCK_MAX_CLASH_OVERLAP0.664966-
DOCK_MAX_CLASH_OVERLAP0.665000-
DOCK_MAX_CLASH_OVERLAP0.664971-
DOCK_MAX_CLASH_OVERLAP0.665052-
DOCK_MAX_CLASH_OVERLAP0.665001-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.142358-
DOCK_PRE_RANK3.957136-
DOCK_PRE_RANK2.221107-
DOCK_PRE_RANK2.164713-
DOCK_PRE_RANK3.501794-
DOCK_PRE_RANK5.445492-
DOCK_PRE_RANK2.746336-
DOCK_PRIMARY_POSE_ID1126-
DOCK_PRIMARY_POSE_ID7810-
DOCK_PRIMARY_POSE_ID10630-
DOCK_PRIMARY_POSE_ID12528-
DOCK_PRIMARY_POSE_ID13267-
DOCK_PRIMARY_POSE_ID13949-
DOCK_PRIMARY_POSE_ID14603-
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_t12-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:GLU138;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN91;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE367;C:PRO336;C:SER14;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL337;C:VAL362;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:ASP45;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46;B:VAL44-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LEU31;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDN=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCAFFOLDN=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCAFFOLDN=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCAFFOLDN=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCAFFOLDN=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCAFFOLDN=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCAFFOLDN=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCORE-27.252100-
DOCK_SCORE-30.127000-
DOCK_SCORE-26.891200-
DOCK_SCORE-44.478600-
DOCK_SCORE-20.902100-
DOCK_SCORE-29.564700-
DOCK_SCORE-31.394800-
DOCK_SCORE_INTER-27.355000-
DOCK_SCORE_INTER-29.089800-
DOCK_SCORE_INTER-24.255500-
DOCK_SCORE_INTER-40.503900-
DOCK_SCORE_INTER-20.599200-
DOCK_SCORE_INTER-24.650400-
DOCK_SCORE_INTER-33.552900-
DOCK_SCORE_INTER_KCAL-6.533632-
DOCK_SCORE_INTER_KCAL-6.947982-
DOCK_SCORE_INTER_KCAL-5.793329-
DOCK_SCORE_INTER_KCAL-9.674194-
DOCK_SCORE_INTER_KCAL-4.920037-
DOCK_SCORE_INTER_KCAL-5.887649-
DOCK_SCORE_INTER_KCAL-8.013976-
DOCK_SCORE_INTER_NORM-0.759862-
DOCK_SCORE_INTER_NORM-0.808049-
DOCK_SCORE_INTER_NORM-0.673764-
DOCK_SCORE_INTER_NORM-1.125110-
DOCK_SCORE_INTER_NORM-0.572201-
DOCK_SCORE_INTER_NORM-0.684733-
DOCK_SCORE_INTER_NORM-0.932024-
DOCK_SCORE_INTRA0.102901-
DOCK_SCORE_INTRA-1.037220-
DOCK_SCORE_INTRA-2.635710-
DOCK_SCORE_INTRA-3.974700-
DOCK_SCORE_INTRA-0.302820-
DOCK_SCORE_INTRA-4.914260-
DOCK_SCORE_INTRA2.158050-
DOCK_SCORE_INTRA_KCAL0.024577-
DOCK_SCORE_INTRA_KCAL-0.247736-
DOCK_SCORE_INTRA_KCAL-0.629529-
DOCK_SCORE_INTRA_KCAL-0.949341-
DOCK_SCORE_INTRA_KCAL-0.072327-
DOCK_SCORE_INTRA_KCAL-1.173751-
DOCK_SCORE_INTRA_KCAL0.515442-
DOCK_SCORE_INTRA_NORM0.002858-
DOCK_SCORE_INTRA_NORM-0.028812-
DOCK_SCORE_INTRA_NORM-0.073214-
DOCK_SCORE_INTRA_NORM-0.110408-
DOCK_SCORE_INTRA_NORM-0.008412-
DOCK_SCORE_INTRA_NORM-0.136507-
DOCK_SCORE_INTRA_NORM0.059946-
DOCK_SCORE_KCAL-6.509055-
DOCK_SCORE_KCAL-7.195713-
DOCK_SCORE_KCAL-6.422856-
DOCK_SCORE_KCAL-10.623536-
DOCK_SCORE_KCAL-4.992383-
DOCK_SCORE_KCAL-7.061410-
DOCK_SCORE_KCAL-7.498522-
DOCK_SCORE_NORM-0.757004-
DOCK_SCORE_NORM-0.836861-
DOCK_SCORE_NORM-0.746978-
DOCK_SCORE_NORM-1.235520-
DOCK_SCORE_NORM-0.580613-
DOCK_SCORE_NORM-0.821241-
DOCK_SCORE_NORM-0.872078-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H20N6O4-
DOCK_SOURCE_FORMULAC26H20N6O4-
DOCK_SOURCE_FORMULAC26H20N6O4-
DOCK_SOURCE_FORMULAC26H20N6O4-
DOCK_SOURCE_FORMULAC26H20N6O4-
DOCK_SOURCE_FORMULAC26H20N6O4-
DOCK_SOURCE_FORMULAC26H20N6O4-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.230670-
DOCK_SOURCE_LOGP2.230670-
DOCK_SOURCE_LOGP2.230670-
DOCK_SOURCE_LOGP2.230670-
DOCK_SOURCE_LOGP2.230670-
DOCK_SOURCE_LOGP2.230670-
DOCK_SOURCE_LOGP2.230670-
DOCK_SOURCE_MW480.484000-
DOCK_SOURCE_MW480.484000-
DOCK_SOURCE_MW480.484000-
DOCK_SOURCE_MW480.484000-
DOCK_SOURCE_MW480.484000-
DOCK_SOURCE_MW480.484000-
DOCK_SOURCE_MW480.484000-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA123.600000-
DOCK_SOURCE_TPSA123.600000-
DOCK_SOURCE_TPSA123.600000-
DOCK_SOURCE_TPSA123.600000-
DOCK_SOURCE_TPSA123.600000-
DOCK_SOURCE_TPSA123.600000-
DOCK_SOURCE_TPSA123.600000-
DOCK_STRAIN_DELTA25.476830-
DOCK_STRAIN_DELTA33.505933-
DOCK_STRAIN_DELTA30.751673-
DOCK_STRAIN_DELTA24.556230-
DOCK_STRAIN_DELTA37.203903-
DOCK_STRAIN_DELTA24.568573-
DOCK_STRAIN_DELTA29.586187-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT12-
DOCK_TARGETT16-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS480.1546031200001Da
FORMULAC26H20N6O4-
HBA7-
HBD2-
LOGP2.23067-
MOL_WEIGHT480.48400000000015g/mol
QED_SCORE0.3720293818469371-
ROTATABLE_BONDS5-
TPSA123.60000000000001A^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
 2.1753586768424085 -27.2521 14 0.67 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.196257409577572 -44.4786 9 0.33 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.263257935292505 -26.8912 8 0.67 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.78635018813914 -31.3948 16 0.76 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.556867624173379 -20.9021 7 0.88 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.004585156869844 -30.127 16 1.00 - Best pose
T21 T21 selection_import_t21 1
native pose available
 5.477055042660596 -29.5647 13 0.93 - 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
448 2.1753586768424085 -0.759862 -27.2521 5 18 14 0.67 0.00 0.20 0.20 - no geometry warning; 21 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 25.5 Open pose
T19 — T19 1 poses · report selection_import_t19
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
327 2.196257409577572 -1.12511 -44.4786 6 25 9 0.33 0.17 0.40 0.25 - no geometry warning; 24 clashes; 4 protein contact clashes; moderate strain Δ 24.6 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
465 2.263257935292505 -0.673764 -26.8912 5 15 8 0.67 - - - - no geometry warning; 21 clashes; 4 protein contact clashes; high strain Δ 30.8 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
365 2.78635018813914 -0.932024 -31.3948 7 21 16 0.76 0.33 0.36 0.45 - no geometry warning; 19 clashes; 10 protein contact clashes; moderate strain Δ 29.6 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
388 3.556867624173379 -0.572201 -20.9021 5 12 7 0.88 1.00 1.00 1.00 - no geometry warning; 20 clashes; 1 protein clash; high strain Δ 37.2 Open pose
T12 — T12 1 poses · report selection_import_t12
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
358 4.004585156869844 -0.808049 -30.127 12 18 16 1.00 0.58 0.60 0.70 - no geometry warning; 19 clashes; 1 protein clash; high strain Δ 33.5 Open pose
T21 — T21 1 poses · report selection_import_t21
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
391 5.477055042660596 -0.684733 -29.5647 7 20 13 0.93 0.33 0.33 0.38 - no geometry warning; 24 clashes; 1 protein clash; moderate strain Δ 24.6 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…