FAIRMol

OHD_MAC_28

ID 212

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (46)
2D structure

SMILES: Oc1ccc(/C=N/Nc2ncnc3c(Nc4ccc(F)c(Cl)c4)ncnc23)cc1O

Formula: C19H13ClFN7O2 | MW: 425.8110000000001

LogP: 3.8131000000000017 | TPSA: 128.44

HBA/HBD: 9/4 | RotB: 5

InChIKey: OTBGCNCXQUSNKN-IOXBOXJCSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Chlorine Fluorine Imine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.749109-
DOCK_BASE_INTER_RANK-0.672721-
DOCK_BASE_INTER_RANK-1.019220-
DOCK_BASE_INTER_RANK-1.010650-
DOCK_BASE_INTER_RANK-0.695213-
DOCK_BASE_INTER_RANK-0.795481-
DOCK_BASE_INTER_RANK-0.896861-
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_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.733833-
DOCK_FINAL_RANK5.128681-
DOCK_FINAL_RANK6.551033-
DOCK_FINAL_RANK6.150823-
DOCK_FINAL_RANK6.782418-
DOCK_FINAL_RANK6.387591-
DOCK_FINAL_RANK6.340702-
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:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU1351-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3481-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1011-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1331-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL881-
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_OVERLAP0.677119-
DOCK_MAX_CLASH_OVERLAP0.681624-
DOCK_MAX_CLASH_OVERLAP0.748865-
DOCK_MAX_CLASH_OVERLAP0.679886-
DOCK_MAX_CLASH_OVERLAP0.677200-
DOCK_MAX_CLASH_OVERLAP0.710573-
DOCK_MAX_CLASH_OVERLAP0.679808-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.872810-
DOCK_PRE_RANK4.417550-
DOCK_PRE_RANK5.914097-
DOCK_PRE_RANK5.567365-
DOCK_PRE_RANK6.366390-
DOCK_PRE_RANK5.450155-
DOCK_PRE_RANK5.396672-
DOCK_PRIMARY_POSE_ID2320-
DOCK_PRIMARY_POSE_ID7429-
DOCK_PRIMARY_POSE_ID11334-
DOCK_PRIMARY_POSE_ID13934-
DOCK_PRIMARY_POSE_ID29409-
DOCK_PRIMARY_POSE_ID33881-
DOCK_PRIMARY_POSE_ID51391-
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_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:CYS26;A:GLN341;A:GLU343;A:GLU348;A:GLU384;A:LEU25;A:LEU339;A:LEU372;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR408;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;A:HIS138;A:ILE101;A:SER133;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-19.645200-
DOCK_SCORE-17.508300-
DOCK_SCORE-25.749100-
DOCK_SCORE-24.596100-
DOCK_SCORE-22.511100-
DOCK_SCORE-18.154200-
DOCK_SCORE-21.845700-
DOCK_SCORE_INTER-22.473300-
DOCK_SCORE_INTER-20.181600-
DOCK_SCORE_INTER-30.576600-
DOCK_SCORE_INTER-30.319600-
DOCK_SCORE_INTER-20.856400-
DOCK_SCORE_INTER-23.864400-
DOCK_SCORE_INTER-26.905800-
DOCK_SCORE_INTER_KCAL-5.367658-
DOCK_SCORE_INTER_KCAL-4.820294-
DOCK_SCORE_INTER_KCAL-7.303099-
DOCK_SCORE_INTER_KCAL-7.241715-
DOCK_SCORE_INTER_KCAL-4.981468-
DOCK_SCORE_INTER_KCAL-5.699916-
DOCK_SCORE_INTER_KCAL-6.426343-
DOCK_SCORE_INTER_NORM-0.749109-
DOCK_SCORE_INTER_NORM-0.672721-
DOCK_SCORE_INTER_NORM-1.019220-
DOCK_SCORE_INTER_NORM-1.010650-
DOCK_SCORE_INTER_NORM-0.695213-
DOCK_SCORE_INTER_NORM-0.795481-
DOCK_SCORE_INTER_NORM-0.896861-
DOCK_SCORE_INTRA2.828100-
DOCK_SCORE_INTRA2.673300-
DOCK_SCORE_INTRA4.827500-
DOCK_SCORE_INTRA5.723470-
DOCK_SCORE_INTRA-1.654710-
DOCK_SCORE_INTRA5.710190-
DOCK_SCORE_INTRA5.060170-
DOCK_SCORE_INTRA_KCAL0.675480-
DOCK_SCORE_INTRA_KCAL0.638507-
DOCK_SCORE_INTRA_KCAL1.153029-
DOCK_SCORE_INTRA_KCAL1.367028-
DOCK_SCORE_INTRA_KCAL-0.395221-
DOCK_SCORE_INTRA_KCAL1.363856-
DOCK_SCORE_INTRA_KCAL1.208601-
DOCK_SCORE_INTRA_NORM0.094270-
DOCK_SCORE_INTRA_NORM0.089110-
DOCK_SCORE_INTRA_NORM0.160917-
DOCK_SCORE_INTRA_NORM0.190782-
DOCK_SCORE_INTRA_NORM-0.055157-
DOCK_SCORE_INTRA_NORM0.190340-
DOCK_SCORE_INTRA_NORM0.168672-
DOCK_SCORE_KCAL-4.692177-
DOCK_SCORE_KCAL-4.181787-
DOCK_SCORE_KCAL-6.150070-
DOCK_SCORE_KCAL-5.874680-
DOCK_SCORE_KCAL-5.376686-
DOCK_SCORE_KCAL-4.336058-
DOCK_SCORE_KCAL-5.217758-
DOCK_SCORE_NORM-0.654839-
DOCK_SCORE_NORM-0.583611-
DOCK_SCORE_NORM-0.858305-
DOCK_SCORE_NORM-0.819871-
DOCK_SCORE_NORM-0.750370-
DOCK_SCORE_NORM-0.605141-
DOCK_SCORE_NORM-0.728189-
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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
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_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
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_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_STRAIN_DELTA26.350369-
DOCK_STRAIN_DELTA23.852181-
DOCK_STRAIN_DELTA22.615613-
DOCK_STRAIN_DELTA21.724292-
DOCK_STRAIN_DELTA18.933800-
DOCK_STRAIN_DELTA27.623933-
DOCK_STRAIN_DELTA27.733829-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT21-
EXACT_MASS425.08032855600004Da
FORMULAC19H13ClFN7O2-
HBA9-
HBD4-
LOGP3.8131000000000017-
MOL_WEIGHT425.8110000000001g/mol
QED_SCORE0.21568001458073924-
ROTATABLE_BONDS5-
TPSA128.44A^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
T02 T02 dockmulti_91311c650f2e_T02 6
native pose available
 4.733832512027605 -19.6452 17 0.81 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 5.12868090621561 -17.5083 11 0.58 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 6.150822673681675 -24.5961 11 0.58 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 8
native pose available
 6.340701969272761 -21.8457 14 1.00 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 6
native pose available
 6.387591429398569 -18.1542 8 0.62 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 6
native pose available
 6.551033378693617 -25.7491 15 0.79 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 6.782418153234539 -22.5111 9 0.60 - Best pose
T02 — T02 6 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
2320 4.733832512027605 -0.749109 -19.6452 7 19 17 0.81 0.20 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 26.4 Open pose
2316 5.332628002006268 -0.868058 -20.0659 3 19 17 0.81 0.20 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 5 protein contact clashes; high strain Δ 23.1 Open pose
2319 7.225428900990634 -0.80407 -18.331 5 15 12 0.57 0.40 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 38.2 Open pose
2318 10.337821320599799 -0.780804 -21.2884 6 16 12 0.57 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 21.9 Open pose
2315 10.677094498824093 -0.79084 -21.8887 6 16 12 0.57 0.20 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; moderate strain Δ 16.8 Open pose
2317 13.12860436672826 -0.838914 -22.4944 6 16 12 0.57 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 23.5 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
842 5.12868090621561 -0.672721 -17.5083 4 11 11 0.58 0.33 0.40 0.40 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 23.9 Open pose
840 5.430562985145274 -0.759449 -19.5022 5 11 11 0.58 0.33 0.40 0.60 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 21.8 Open pose
843 9.049554066120184 -0.76967 -19.0359 7 11 11 0.58 0.33 0.20 0.60 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 25.6 Open pose
845 11.231307470971887 -0.771748 -23.2409 8 11 11 0.58 0.50 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 34.0 Open pose
844 11.389044557577973 -0.699434 -11.3462 8 13 12 0.63 0.33 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 31.4 Open pose
841 11.616586958266717 -0.814647 -22.068 9 14 14 0.74 0.67 0.60 0.80 - yes excluded; geometry warning; 12 clashes; 4 protein clashes; high strain Δ 31.6 Open pose
T08 — T08 8 poses · report dockmulti_91311c650f2e_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
1081 6.150822673681675 -1.01065 -24.5961 6 15 11 0.58 0.33 0.20 0.20 - no geometry warning; 14 clashes; 12 protein contact clashes; high strain Δ 21.7 Open pose
1080 6.220366681732465 -1.06851 -25.4172 6 16 11 0.58 0.17 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 24.6 Open pose
1085 7.88737804889524 -0.997209 -30.1388 9 16 11 0.58 0.50 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 21.1 Open pose
1079 7.9199791056897055 -0.967789 -27.1245 12 14 11 0.58 0.67 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 30.6 Open pose
1084 8.62202724252483 -1.14181 -32.598 6 15 12 0.63 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 32.6 Open pose
1078 11.020181699390957 -1.03915 -23.401 7 14 12 0.63 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 28.0 Open pose
1082 11.1631688040782 -1.40478 -35.9393 10 17 10 0.53 0.83 0.80 0.80 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 51.7 Open pose
1083 11.353956774582517 -1.41134 -32.5815 8 17 10 0.53 0.50 0.60 0.80 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 53.6 Open pose
T21 — T21 8 poses · report dockmulti_91311c650f2e_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
1535 6.340701969272761 -0.896861 -21.8457 13 18 14 1.00 0.58 0.78 0.75 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 27.7 Open pose
1532 6.083998946279481 -0.843404 -20.9054 9 17 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.2 Open pose
1538 7.171626692757759 -0.859275 -24.526 9 16 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 21.3 Open pose
1539 7.527880978032975 -0.863378 -26.5491 14 18 14 1.00 0.58 0.78 0.75 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 26.9 Open pose
1534 9.052920689740052 -0.876852 -22.1417 10 15 12 0.86 0.42 0.44 0.62 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 25.2 Open pose
1537 10.167835793547708 -0.851087 -19.5418 10 15 13 0.93 0.50 0.67 0.88 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 37.5 Open pose
1536 10.635952226468847 -0.850561 -20.6678 10 17 12 0.86 0.33 0.44 0.62 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 42.3 Open pose
1533 11.316568116311995 -0.883283 -22.6526 14 14 12 0.86 0.42 0.56 0.75 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 37.7 Open pose
T15 — T15 6 poses · report dockmulti_91311c650f2e_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
3039 6.387591429398569 -0.795481 -18.1542 13 13 8 0.62 - - - - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 27.6 Open pose
3038 7.942117930196553 -0.674001 -14.878 2 15 10 0.77 - - - - no geometry warning; 15 clashes; 15 protein contact clashes; high strain Δ 27.2 Open pose
3042 7.803879304444552 -0.781031 -21.5637 4 16 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.2 Open pose
3041 8.522111219462987 -0.620646 -13.1973 3 19 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 24.9 Open pose
3040 9.33771504283638 -0.697682 -16.7642 8 14 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 21.4 Open pose
3043 10.563718548236801 -0.676722 -16.9382 4 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 30.0 Open pose
T07 — T07 6 poses · report dockmulti_91311c650f2e_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
896 6.551033378693617 -1.01922 -25.7491 9 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 15 clashes; 12 protein contact clashes; high strain Δ 22.6 Open pose
898 7.051474704717249 -0.870288 -17.851 10 16 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.1 Open pose
899 7.9573269696065445 -0.956018 -13.3295 10 14 13 0.68 0.50 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 12 protein contact clashes; high strain Δ 37.5 Open pose
901 8.97110738364751 -0.938366 -23.1429 13 15 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 39.8 Open pose
897 9.666190834709859 -0.991897 -28.9102 10 16 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 33.6 Open pose
900 10.307363739505979 -0.858115 -26.9878 10 15 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 28.7 Open pose
T14 — T14 6 poses · report dockmulti_91311c650f2e_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
1388 6.782418153234539 -0.695213 -22.5111 6 16 9 0.60 0.33 0.40 0.60 - no geometry warning; 13 clashes; 14 protein contact clashes; moderate strain Δ 18.9 Open pose
1383 6.598167365503434 -0.682163 -15.7374 8 9 7 0.47 0.17 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 21.7 Open pose
1387 6.776629838576531 -0.529098 -10.5191 2 10 7 0.47 0.00 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.0 Open pose
1386 8.329883020086001 -0.69776 -14.9982 6 15 9 0.60 0.00 0.20 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 29.3 Open pose
1384 9.229102176069318 -0.644833 -19.2285 8 10 7 0.47 0.00 0.00 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.9 Open pose
1385 10.425827198660368 -0.702941 -13.2293 5 14 7 0.47 0.00 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 33.2 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.