FAIRMol

TC275

ID 2230

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Oc1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1O

Formula: C16H14FN3O2 | MW: 299.30500000000006

LogP: 2.7381000000000006 | TPSA: 71.17

HBA/HBD: 4/2 | RotB: 4

InChIKey: BOJPLGVJTBFSLT-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

Catechol H-bond acceptor N ×3 H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Phenol ×2 Fluorine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.314770-
DOCK_BASE_INTER_RANK-1.481910-
DOCK_BASE_INTER_RANK-1.279090-
DOCK_BASE_INTER_RANK-1.073160-
DOCK_BASE_INTER_RANK-1.259270-
DOCK_BASE_INTER_RANK-1.337110-
DOCK_BASE_INTER_RANK-1.307240-
DOCK_BASE_INTER_RANK-1.128170-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK3.055537-
DOCK_FINAL_RANK-0.534204-
DOCK_FINAL_RANK4.489595-
DOCK_FINAL_RANK1.589293-
DOCK_FINAL_RANK1.799406-
DOCK_FINAL_RANK2.182348-
DOCK_FINAL_RANK2.632385-
DOCK_FINAL_RANK3.188086-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1361-
DOCK_IFP::A:LEU1661-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3361-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
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:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610803-
DOCK_MAX_CLASH_OVERLAP0.610752-
DOCK_MAX_CLASH_OVERLAP0.610805-
DOCK_MAX_CLASH_OVERLAP0.610736-
DOCK_MAX_CLASH_OVERLAP0.610778-
DOCK_MAX_CLASH_OVERLAP0.610796-
DOCK_MAX_CLASH_OVERLAP0.610805-
DOCK_MAX_CLASH_OVERLAP0.610766-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.037287-
DOCK_PRE_RANK-0.555759-
DOCK_PRE_RANK4.471920-
DOCK_PRE_RANK1.570966-
DOCK_PRE_RANK1.783015-
DOCK_PRE_RANK2.156353-
DOCK_PRE_RANK2.607390-
DOCK_PRE_RANK3.164366-
DOCK_PRIMARY_POSE_ID2934-
DOCK_PRIMARY_POSE_ID4284-
DOCK_PRIMARY_POSE_ID6251-
DOCK_PRIMARY_POSE_ID6984-
DOCK_PRIMARY_POSE_ID7620-
DOCK_PRIMARY_POSE_ID8286-
DOCK_PRIMARY_POSE_ID9052-
DOCK_PRIMARY_POSE_ID13772-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:LEU208;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:LEU136;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:SER218;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LEU166;A:LYS169;A:LYS69;A:PHE170;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCn2cc(-c3ccccc3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(-c3ccccc3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(-c3ccccc3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(-c3ccccc3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(-c3ccccc3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(-c3ccccc3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(-c3ccccc3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(-c3ccccc3)nn2)cc1-
DOCK_SCORE-25.788100-
DOCK_SCORE-28.370300-
DOCK_SCORE-22.169700-
DOCK_SCORE-17.773200-
DOCK_SCORE-24.933800-
DOCK_SCORE-18.383800-
DOCK_SCORE-22.076600-
DOCK_SCORE-19.327900-
DOCK_SCORE_INTER-28.924800-
DOCK_SCORE_INTER-32.602100-
DOCK_SCORE_INTER-28.140000-
DOCK_SCORE_INTER-23.609500-
DOCK_SCORE_INTER-27.704000-
DOCK_SCORE_INTER-29.416400-
DOCK_SCORE_INTER-28.759200-
DOCK_SCORE_INTER-24.819700-
DOCK_SCORE_INTER_KCAL-6.908573-
DOCK_SCORE_INTER_KCAL-7.786881-
DOCK_SCORE_INTER_KCAL-6.721126-
DOCK_SCORE_INTER_KCAL-5.639035-
DOCK_SCORE_INTER_KCAL-6.616990-
DOCK_SCORE_INTER_KCAL-7.025989-
DOCK_SCORE_INTER_KCAL-6.869020-
DOCK_SCORE_INTER_KCAL-5.928086-
DOCK_SCORE_INTER_NORM-1.314770-
DOCK_SCORE_INTER_NORM-1.481910-
DOCK_SCORE_INTER_NORM-1.279090-
DOCK_SCORE_INTER_NORM-1.073160-
DOCK_SCORE_INTER_NORM-1.259270-
DOCK_SCORE_INTER_NORM-1.337110-
DOCK_SCORE_INTER_NORM-1.307240-
DOCK_SCORE_INTER_NORM-1.128170-
DOCK_SCORE_INTRA3.136760-
DOCK_SCORE_INTRA4.231760-
DOCK_SCORE_INTRA5.970320-
DOCK_SCORE_INTRA5.836260-
DOCK_SCORE_INTRA2.770200-
DOCK_SCORE_INTRA11.032600-
DOCK_SCORE_INTRA6.682640-
DOCK_SCORE_INTRA5.491850-
DOCK_SCORE_INTRA_KCAL0.749203-
DOCK_SCORE_INTRA_KCAL1.010739-
DOCK_SCORE_INTRA_KCAL1.425987-
DOCK_SCORE_INTRA_KCAL1.393967-
DOCK_SCORE_INTRA_KCAL0.661651-
DOCK_SCORE_INTRA_KCAL2.635092-
DOCK_SCORE_INTRA_KCAL1.596122-
DOCK_SCORE_INTRA_KCAL1.311706-
DOCK_SCORE_INTRA_NORM0.142580-
DOCK_SCORE_INTRA_NORM0.192353-
DOCK_SCORE_INTRA_NORM0.271378-
DOCK_SCORE_INTRA_NORM0.265285-
DOCK_SCORE_INTRA_NORM0.125918-
DOCK_SCORE_INTRA_NORM0.501484-
DOCK_SCORE_INTRA_NORM0.303756-
DOCK_SCORE_INTRA_NORM0.249630-
DOCK_SCORE_KCAL-6.159385-
DOCK_SCORE_KCAL-6.776133-
DOCK_SCORE_KCAL-5.295144-
DOCK_SCORE_KCAL-4.245058-
DOCK_SCORE_KCAL-5.955338-
DOCK_SCORE_KCAL-4.390897-
DOCK_SCORE_KCAL-5.272908-
DOCK_SCORE_KCAL-4.616392-
DOCK_SCORE_NORM-1.172190-
DOCK_SCORE_NORM-1.289560-
DOCK_SCORE_NORM-1.007710-
DOCK_SCORE_NORM-0.807874-
DOCK_SCORE_NORM-1.133360-
DOCK_SCORE_NORM-0.835627-
DOCK_SCORE_NORM-1.003480-
DOCK_SCORE_NORM-0.878539-
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_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_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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H14FN3O2-
DOCK_SOURCE_FORMULAC16H14FN3O2-
DOCK_SOURCE_FORMULAC16H14FN3O2-
DOCK_SOURCE_FORMULAC16H14FN3O2-
DOCK_SOURCE_FORMULAC16H14FN3O2-
DOCK_SOURCE_FORMULAC16H14FN3O2-
DOCK_SOURCE_FORMULAC16H14FN3O2-
DOCK_SOURCE_FORMULAC16H14FN3O2-
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_HBA4.000000-
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_HBD2.000000-
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_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP2.738100-
DOCK_SOURCE_LOGP2.738100-
DOCK_SOURCE_LOGP2.738100-
DOCK_SOURCE_LOGP2.738100-
DOCK_SOURCE_LOGP2.738100-
DOCK_SOURCE_LOGP2.738100-
DOCK_SOURCE_LOGP2.738100-
DOCK_SOURCE_LOGP2.738100-
DOCK_SOURCE_MW299.305000-
DOCK_SOURCE_MW299.305000-
DOCK_SOURCE_MW299.305000-
DOCK_SOURCE_MW299.305000-
DOCK_SOURCE_MW299.305000-
DOCK_SOURCE_MW299.305000-
DOCK_SOURCE_MW299.305000-
DOCK_SOURCE_MW299.305000-
DOCK_SOURCE_NAMETC275-
DOCK_SOURCE_NAMETC275-
DOCK_SOURCE_NAMETC275-
DOCK_SOURCE_NAMETC275-
DOCK_SOURCE_NAMETC275-
DOCK_SOURCE_NAMETC275-
DOCK_SOURCE_NAMETC275-
DOCK_SOURCE_NAMETC275-
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_RINGS3.000000-
DOCK_SOURCE_TPSA71.170000-
DOCK_SOURCE_TPSA71.170000-
DOCK_SOURCE_TPSA71.170000-
DOCK_SOURCE_TPSA71.170000-
DOCK_SOURCE_TPSA71.170000-
DOCK_SOURCE_TPSA71.170000-
DOCK_SOURCE_TPSA71.170000-
DOCK_SOURCE_TPSA71.170000-
DOCK_STRAIN_DELTA14.329623-
DOCK_STRAIN_DELTA17.285753-
DOCK_STRAIN_DELTA13.772916-
DOCK_STRAIN_DELTA14.402739-
DOCK_STRAIN_DELTA12.475752-
DOCK_STRAIN_DELTA20.760801-
DOCK_STRAIN_DELTA20.018131-
DOCK_STRAIN_DELTA19.039949-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT21-
EXACT_MASS299.10700490799996Da
FORMULAC16H14FN3O2-
HBA4-
HBD2-
LOGP2.7381000000000006-
MOL_WEIGHT299.30500000000006g/mol
QED_SCORE0.7266716283248446-
ROTATABLE_BONDS4-
TPSA71.17A^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
T07 T07 selection_import_t07 1
native pose available
 -0.5342035848569257 -28.3703 10 0.53 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.589293489537325 -17.7732 12 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 1.7994056093051762 -24.9338 15 0.94 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.1823482137671677 -18.3838 14 0.74 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.632384898312331 -22.0766 8 0.53 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.05553725405528 -25.7881 10 0.59 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.1880861317190305 -19.3279 13 0.93 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.489595302255546 -22.1697 17 1.00 - Best 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
221 -0.5342035848569257 -1.48191 -28.3703 10 11 10 0.53 0.50 0.40 0.40 - no geometry warning; 7 clashes; 1 protein contact clash; 1 severe cofactor-context 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
210 1.589293489537325 -1.07316 -17.7732 5 17 12 0.67 0.00 0.00 0.00 - no geometry warning; 8 clashes; 1 protein clash 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
168 1.7994056093051762 -1.25927 -24.9338 12 15 15 0.94 0.50 0.60 0.60 - no geometry warning; 6 clashes; 1 protein clash Open pose
T13 — T13 1 poses · report selection_import_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
156 2.1823482137671677 -1.33711 -18.3838 9 17 14 0.74 0.56 0.43 0.57 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 20.8 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
244 2.632384898312331 -1.30724 -22.0766 8 12 8 0.53 0.00 0.20 0.40 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 20.0 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
224 3.05553725405528 -1.31477 -25.7881 5 12 10 0.59 0.14 0.17 0.20 - no geometry warning; 7 clashes; 2 protein clashes; 3 cofactor-context clashes 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
214 3.1880861317190305 -1.12817 -19.3279 10 15 13 0.93 0.50 0.67 0.75 - no geometry warning; 7 clashes; 2 protein clashes Open pose
T10 — T10 1 poses · report selection_import_t10
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
155 4.489595302255546 -1.27909 -22.1697 11 18 17 1.00 0.38 0.36 0.55 - no geometry warning; 7 clashes; 3 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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