Ligand profile
CHEMBL503180
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL503180- UniProt (similar protein)
P06881- pchembl
- 9.240 (~0.6 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1338.3
- −1 ≤ LogP ≤ 5 -11.87
- MW ≤ 500 Da 3427.0
- LogP ≤ 5 -11.87
- H-bond donors ≤ 5 47
- H-bond acceptors ≤ 10 43
- Rotatable bonds ≤ 10 105
- TPSA ≤ 140 Ų 1338.3
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI=1S/C159H245N45O40/c1-79(2)60-104(181-119(212)74-174-131(218)87(17)178-138(225)105(61-80(3)4)187-136(223)100(51-37-57-171-159(167)244)183-142(229)110(67-96-71-168-78-177-96)192-155(242)129(90(20)208)202-153(240)126(85(13)14)198-145(232)109(180-91(21)209)66-95-70-172-98-47-32-31-46-97(95)98)140(227)188-106(62-81(5)6)141(228)195-114(77-206)147(234)184-101(49-35-55-169-157(163)164)137(224)194-113(76-205)133(220)175-72-118(211)173-73-120(213)196-124(83(9)10)152(239)199-125(84(11)12)151(238)185-102(50-36-56-170-158(165)166)134(221)182-99(48-33-34-54-160)135(222)190-111(68-117(161)210)143(230)189-108(65-94-44-29-24-30-45-94)144(231)200-127(86(15)16)156(243)204-59-39-53-116(204)149(236)201-128(89(19)207)154(241)193-112(69-122(215)216)146(233)197-123(82(7)8)150(237)176-75-121(214)203-58-38-52-115(203)148(235)191-107(64-93-42-27-23-28-43-93)139(226)179-88(18)132(219)186-103(130(162)217)63-92-40-25-22-26-41-92/h22-32,40-47,70-71,78-90,99-116,123-129,172,205-208H,33-39,48-69,72-77,160H2,1-21H3,(H2,161,210)(H2,162,217)(H,168,177)(H,173,211)(H,174,218)(H,175,220)(H,176,237)(H,178,225)(H,179,226)(H,180,209)(H,181,212)(H,182,221)(H,183,229)(H,184,234)(H,185,238)(H,186,219)(H,187,223)(H,188,227)(H,189,230)(H,190,222)(H,191,235)(H,192,242)(H,193,241)(H,194,224)(H,195,228)(H,196,213)(H,197,233)(H,198,232)(H,199,239)(H,200,231)(H,201,236)(H,202,240)(H,215,216)(H4,163,164,169)(H4,165,166,170)(H3,167,171,244)/t87-,88-,89+,90+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,123-,124-,125-,126-,127-,128-,129-/m0/s1InChI=1S/C159H245N45O40/c1-79(2)60-104(181-119(212)74-174-131(218)87(17)178-138(225)105(61-80(3)4)187-136(223)100(51-37-57-171-159(167)244)183-142(229)110(67-96-71-168-78-177-96)192-155(242)129(90(20)208)202-153(240)126(85(13)14)198-145(232)109(180-91(21)209)66-95-70-172-98-47-32-31-46-97(95)98)140(227)188-106(62-81(5)6)141(228)195-114(77-206)147(234)184-101(49-35-55-169-157(163)164)137(224)194-113(76-205)133(220)175-72-118(211)173-73-120(213)196-124(83(9)10)152(239)199-125(84(11)12)151(238)185-102(50-36-56-170-158(165)166)134(221)182-99(48-33-34-54-160)135(222)190-111(68-117(161)210)143(230)189-108(65-94-44-29-24-30-45-94)144(231)200-127(86(15)16)156(243)204-59-39-53-116(204)149(236)201-128(89(19)207)154(241)193-112(69-122(215)216)146(233)197-123(82(7)8)150(237)176-75-121(214)203-58-38-52-115(203)148(235)191-107(64-93-42-27-23-28-43-93)139(226)179-88(18)132(219)186-103(130(162)217)63-92-40-25-22-26-41-92/h22-32,40-47,70-71,78-90,99-116,123-129,172,205-208H,33-39,48-69,72-77,160H2,1-21H3,(H2,161,210)(H2,162,217)(H,168,177)(H,173,211)(H,174,218)(H,175,220)(H,176,237)(H,178,225)(H,179,226)(H,180,209)(H,181,212)(H,182,221)(H,183,229)(H,184,234)(H,185,238)(H,186,219)(H,187,223)(H,188,227)(H,189,230)(H,190,222)(H,191,235)(H,192,242)(H,193,241)(H,194,224)(H,195,228)(H,196,213)(H,197,233)(H,198,232)(H,199,239)(H,200,231)(H,201,236)(H,202,240)(H,215,216)(H4,163,164,169)(H4,165,166,170)(H3,167,171,244)/t87-,88-,89+,90+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,123-,124-,125-,126-,127-,128-,129-/m0/s1
CSCIPTVNDXPCSL-BQWGFPJXSA-NCSCIPTVNDXPCSL-BQWGFPJXSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL503180 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL503180”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).